c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
OQMD	363447	AlHgPt2	data_[Al4Hg4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4004] _cell_length_b [6.4004] _cell_length_c [6.4004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlHgPt2] _chemical_formula_sum '[Al4 Hg4 Pt8]' _cell_volume [262.1927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001036582	PrTmS	data_[Pr4Tm4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6409] _cell_length_b [5.4534] _cell_length_c [16.1801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrTmS] _chemical_formula_sum '[Pr4 Tm4 S4]' _cell_volume [321.2602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.3283 1 Tm Tm1 4 0.0000 0.2423 0.0000 1 S S2 4 0.0000 0.0000 0.1534 1 ]
OQMD	1058998	SrIrNO	data_[Sr1Ir1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6226] _cell_length_b [3.6226] _cell_length_c [4.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrIrNO] _chemical_formula_sum '[Sr1 Ir1 N1 O1]' _cell_volume [56.7605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001265478	EuCuBi	data_[Eu1Cu1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5779] _cell_length_b [4.5779] _cell_length_c [4.4937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [EuCuBi] _chemical_formula_sum '[Eu1 Cu1 Bi1]' _cell_volume [81.5566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.3333 0.6667 0.0000 1 Cu Cu1 1 0.6667 0.3333 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005058858	Cs4HSeCl	data_[Cs8H2Se2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.6112] _cell_length_b [5.6112] _cell_length_c [18.9364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Cs4HSeCl] _chemical_formula_sum '[Cs8 H2 Se2 Cl2]' _cell_volume [596.2242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.0119 1 Cs Cs1 2 0.0000 0.0000 0.1808 1 Cs Cs2 2 0.0000 0.0000 0.8199 1 H H3 2 0.0000 0.0000 0.9769 1 Se Se4 2 0.0000 0.0000 0.6353 1 Cl Cl5 2 0.0000 0.0000 0.3634 1 ]
ALEX_PBE	agm001435594	OsRh2PbW	data_[Os1Rh2Pb1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7444] _cell_length_b [4.7444] _cell_length_c [5.0281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsRh2PbW] _chemical_formula_sum '[Os1 Rh2 Pb1 W1]' _cell_volume [113.1769] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.5000 0.5000 0.5000 1 Rh Rh1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
OQMD	327877	SmNi	data_[Sm3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6211] _cell_length_b [3.6211] _cell_length_c [11.1208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmNi] _chemical_formula_sum '[Sm3 Ni3]' _cell_volume [126.2828] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004770066	K2AsPdS4	data_[K16As8Pd8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.5186] _cell_length_b [13.2439] _cell_length_c [21.0933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2AsPdS4] _chemical_formula_sum '[K16 As8 Pd8 S32]' _cell_volume [1821.0200] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 16 0.0000 0.0000 0.1742 1 As As1 8 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.0000 0.0000 0.0000 1 S S3 32 0.0269 0.1485 0.7025 1 ]
MP	mp-1301722	Ca3Fe2(WO6)2	data_[Ca9Fe6W6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.5517] _cell_length_b [5.5517] _cell_length_c [27.2165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca3Fe2(WO6)2] _chemical_formula_sum '[Ca9 Fe6 W6 O36]' _cell_volume [726.4618] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.3758 1 Ca Ca1 3 0.0000 0.0000 0.6198 1 Ca Ca2 3 0.0000 0.0000 0.8688 1 Fe Fe3 3 0.0000 0.0000 0.2475 1 Fe Fe4 3 0.0000 0.0000 0.7512 1 W W5 3 0.0000 0.0000 0.0014 1 W W6 3 0.0000 0.0000 0.4984 1 O O7 9 0.0026 0.5013 0.1270 1 O O8 9 0.0031 0.5016 0.6263 1 O O9 9 0.0041 0.5020 0.3725 1 O O10 9 0.1758 0.3515 0.2116 1 ]
ALEX_SCAN	agm002317846	NdTiSi	data_[Nd2Ti2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0805] _cell_length_b [4.0805] _cell_length_c [7.5909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdTiSi] _chemical_formula_sum '[Nd2 Ti2 Si2]' _cell_volume [126.3895] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.6503 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.2213 1 ]
ALEX_PBE	agm001655666	Rb2LiHgTe	data_[Rb2Li1Hg1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.1587] _cell_length_b [7.1587] _cell_length_c [5.1477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2LiHgTe] _chemical_formula_sum '[Rb2 Li1 Hg1 Te1]' _cell_volume [263.8048] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Te Te3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001231595	Ac2YTm	data_[Ac2Y1Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4954] _cell_length_b [5.4954] _cell_length_c [4.9564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2YTm] _chemical_formula_sum '[Ac2 Y1 Tm1]' _cell_volume [149.6814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004267982	K2CaRh	data_[K6Ca3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6832] _cell_length_b [4.6832] _cell_length_c [27.0416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K2CaRh] _chemical_formula_sum '[K6 Ca3 Rh3]' _cell_volume [513.6163] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0311 1 K K1 3 0.0000 0.0000 0.2204 1 Ca Ca2 3 0.0000 0.0000 0.7923 1 Rh Rh3 3 0.0000 0.0000 0.4589 1 ]
ALEX_PBE	agm005921209	Sc4GaRu3	data_[Sc12Ga3Ru9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5860] _cell_length_b [4.5860] _cell_length_c [22.4561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4GaRu3] _chemical_formula_sum '[Sc12 Ga3 Ru9]' _cell_volume [409.0126] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.1283 1 Sc Sc1 6 0.0000 0.0000 0.3793 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 Ru Ru3 6 0.0000 0.0000 0.2522 1 Ru Ru4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm001410674	AcLaPmTh	data_[Ac4La4Pm4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3905] _cell_length_b [8.3905] _cell_length_c [8.3905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLaPmTh] _chemical_formula_sum '[Ac4 La4 Pm4 Th4]' _cell_volume [590.6972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.7500 1 Pm Pm2 4 0.2500 0.2500 0.2500 1 Th Th3 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002331865	GdCdPb	data_[Gd2Cd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.0330] _cell_length_b [5.0330] _cell_length_c [6.9214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [GdCdPb] _chemical_formula_sum '[Gd2 Cd2 Pb2]' _cell_volume [151.8360] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.2532 1 Cd Cd1 2 0.3333 0.6667 0.0176 1 Pb Pb2 2 0.3333 0.6667 0.4951 1 ]
ALEX_PBE	agm005437485	Zr4SbTe	data_[Zr16Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2882] _cell_length_b [8.2882] _cell_length_c [8.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr4SbTe] _chemical_formula_sum '[Zr16 Sb4 Te4]' _cell_volume [569.3570] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 16 0.1255 0.3745 0.6255 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001372063	NdThAlZn	data_[Nd4Th4Al4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4131] _cell_length_b [7.4131] _cell_length_c [7.4131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdThAlZn] _chemical_formula_sum '[Nd4 Th4 Al4 Zn4]' _cell_volume [407.3786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Th Th1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Zn Zn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005135168	Tm2AlCr2Ru5	data_[Tm4Al2Cr4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0840] _cell_length_b [10.0840] _cell_length_c [3.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tm2AlCr2Ru5] _chemical_formula_sum '[Tm4 Al2 Cr4 Ru10]' _cell_volume [320.0669] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1722 0.3278 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.1327 0.6327 0.0000 1 Ru Ru3 8 0.0638 0.7984 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005611610	SnSbPd	data_[Sn4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2602] _cell_length_b [8.5208] _cell_length_c [3.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SnSbPd] _chemical_formula_sum '[Sn4 Sb4 Pd4]' _cell_volume [288.7797] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.4176 0.2431 0.7728 1 Sb Sb1 2 0.2072 0.0000 0.0094 1 Sb Sb2 2 0.2184 0.5000 0.0165 1 Pd Pd3 4 0.1333 0.2525 0.4526 1 ]
ALEX_PBE	agm005678514	DyGePt2	data_[Dy8Ge8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.8950] _cell_length_b [7.1537] _cell_length_c [5.5279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyGePt2] _chemical_formula_sum '[Dy8 Ge8 Pt16]' _cell_volume [589.0234] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1112 0.2500 0.7544 1 Dy Dy1 4 0.1366 0.7500 0.9812 1 Ge Ge2 4 0.0686 0.7500 0.4755 1 Ge Ge3 4 0.1818 0.2500 0.2455 1 Pt Pt4 8 0.0308 0.0492 0.2379 1 Pt Pt5 8 0.2176 0.5523 0.4574 1 ]
ALEX_PBE	agm003571443	Tm6Sn3Ru	data_[Tm12Sn6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9874] _cell_length_b [8.5913] _cell_length_c [11.9744] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9057] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tm6Sn3Ru] _chemical_formula_sum '[Tm12 Sn6 Ru2]' _cell_volume [544.3355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0566 0.6573 0.9413 1 Tm Tm1 4 0.3409 0.2003 0.9363 1 Tm Tm2 4 0.4007 0.5514 0.7670 1 Sn Sn3 4 0.1581 0.6109 0.2642 1 Sn Sn4 2 0.0000 0.0000 0.0000 1 Ru Ru5 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE	agm005420302	Al2Fe	data_[Al8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [2.8116] _cell_length_b [2.8116] _cell_length_c [21.6135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Al2Fe] _chemical_formula_sum '[Al8 Fe4]' _cell_volume [170.8566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0000 0.0000 0.4329 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004320197	CoHgIr2	data_[Co2Hg2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5077] _cell_length_b [7.9277] _cell_length_c [2.8210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CoHgIr2] _chemical_formula_sum '[Co2 Hg2 Ir4]' _cell_volume [123.1731] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.0000 1 ]
OQMD	1440576	CsBrCl6	data_[Cs3Br3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6423] _cell_length_b [9.6423] _cell_length_c [8.9284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsBrCl6] _chemical_formula_sum '[Cs3 Br3 Cl18]' _cell_volume [718.9001] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Br Br1 3 0.0000 0.0000 0.0000 1 Cl Cl2 18 0.0487 0.8266 0.1574 1 ]
ALEX_PBE	agm004613602	NaNd3(PuTe3)2	data_[Na2Nd6Pu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5994] _cell_length_b [4.4685] _cell_length_c [9.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaNd3(PuTe3)2] _chemical_formula_sum '[Na2 Nd6 Pu4 Te12]' _cell_volume [766.5912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.1660 0.0000 0.8308 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 Pu Pu3 4 0.1667 0.0000 0.3330 1 Te Te4 4 0.0010 0.0000 0.2489 1 Te Te5 4 0.1662 0.5000 0.0850 1 Te Te6 4 0.1678 0.5000 0.5787 1 ]
OQMD	747307	AgBiOs2	data_[Ag4Bi4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5937] _cell_length_b [6.5937] _cell_length_c [6.5937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgBiOs2] _chemical_formula_sum '[Ag4 Bi4 Os8]' _cell_volume [286.6717] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003563973	LiGa5Pd3	data_[Li4Ga20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1153] _cell_length_b [9.2187] _cell_length_c [8.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1785] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiGa5Pd3] _chemical_formula_sum '[Li4 Ga20 Pd12]' _cell_volume [690.2863] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2439 0.0000 0.2477 1 Ga Ga1 8 0.0026 0.2674 0.6683 1 Ga Ga2 4 0.0000 0.2646 0.0000 1 Ga Ga3 4 0.2404 0.0000 0.5669 1 Ga Ga4 4 0.2448 0.0000 0.9276 1 Pd Pd5 4 0.0113 0.0000 0.6709 1 Pd Pd6 4 0.0125 0.5000 0.1705 1 Pd Pd7 2 0.0000 0.0000 0.0000 1 Pd Pd8 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm006018213	La2DyMg4	data_[La6Dy3Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4335] _cell_length_b [5.4335] _cell_length_c [23.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2DyMg4] _chemical_formula_sum '[La6 Dy3 Mg12]' _cell_volume [609.6813] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2847 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.0000 0.1367 1 Mg Mg3 6 0.0000 0.0000 0.4325 1 ]
ALEX_PBE	agm005765056	Sr2HgBi3	data_[Sr2Hg1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3087] _cell_length_b [5.3241] _cell_length_c [9.3620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr2HgBi3] _chemical_formula_sum '[Sr2 Hg1 Bi3]' _cell_volume [214.7637] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.0000 0.9903 1 Sr Sr1 1 0.5000 0.5000 0.5077 1 Hg Hg2 1 0.0000 0.0000 0.3305 1 Bi Bi3 1 0.0000 0.0000 0.6586 1 Bi Bi4 1 0.0000 0.5000 0.1727 1 Bi Bi5 1 0.0000 0.5000 0.8401 1 ]
ALEX_PBE	agm005533721	Pd3Pb4	data_[Pd9Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [12.1920] _cell_length_b [12.1920] _cell_length_c [3.7593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pd3Pb4] _chemical_formula_sum '[Pd9 Pb12]' _cell_volume [483.9329] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 6 0.1243 0.4185 0.2593 1 Pd Pd1 2 0.3333 0.6667 0.2633 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pb Pb3 6 0.0166 0.7786 0.2460 1 Pb Pb4 6 0.1364 0.6200 0.7610 1 ]
ALEX_PBE	agm004188094	CrOs2Pt	data_[Cr1Os2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7245] _cell_length_b [3.8248] _cell_length_c [5.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrOs2Pt] _chemical_formula_sum '[Cr1 Os2 Pt1]' _cell_volume [56.8693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.7598 1 Os Os1 1 0.0000 0.0000 0.0045 1 Os Os2 1 0.5000 0.5000 0.2280 1 Pt Pt3 1 0.0000 0.0000 0.5077 1 ]
ALEX_PBE	agm005951261	Ca(Si2Ir)2	data_[Ca4Si16Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.6909] _cell_length_b [4.1173] _cell_length_c [6.4719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca(Si2Ir)2] _chemical_formula_sum '[Ca4 Si16 Ir8]' _cell_volume [444.7618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1420 0.7500 0.5042 1 Si Si1 4 0.0346 0.2500 0.3672 1 Si Si2 4 0.0667 0.7500 0.9649 1 Si Si3 4 0.1829 0.2500 0.8131 1 Si Si4 4 0.1913 0.2500 0.2273 1 Ir Ir5 4 0.0339 0.2500 0.7554 1 Ir Ir6 4 0.2129 0.7500 0.0205 1 ]
OQMD	1005170	MgHgPtPb	data_[Mg4Hg4Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9545] _cell_length_b [6.9545] _cell_length_c [6.9545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgHgPtPb] _chemical_formula_sum '[Mg4 Hg4 Pt4 Pb4]' _cell_volume [336.3555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005903177	Li(ErAl4)3	data_[Li1Er3Al12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1965] _cell_length_b [4.1965] _cell_length_c [16.6216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li(ErAl4)3] _chemical_formula_sum '[Li1 Er3 Al12]' _cell_volume [292.7130] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Er Er1 2 0.0000 0.0000 0.2434 1 Er Er2 1 0.0000 0.0000 0.5000 1 Al Al3 4 0.0000 0.5000 0.1126 1 Al Al4 4 0.0000 0.5000 0.3713 1 Al Al5 2 0.5000 0.5000 0.2463 1 Al Al6 1 0.5000 0.5000 0.0000 1 Al Al7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004164798	CoSbTe2	data_[Co2Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2754] _cell_length_b [4.2754] _cell_length_c [10.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoSbTe2] _chemical_formula_sum '[Co2 Sb2 Te4]' _cell_volume [197.8456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.7500 1 Te Te2 2 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm001246541	CaSm2Ge	data_[Ca1Sm2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8446] _cell_length_b [4.8446] _cell_length_c [4.6850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaSm2Ge] _chemical_formula_sum '[Ca1 Sm2 Ge1]' _cell_volume [109.9585] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005426522	MoRuPt4	data_[Mo4Ru4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3209] _cell_length_b [7.3209] _cell_length_c [7.3209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoRuPt4] _chemical_formula_sum '[Mo4 Ru4 Pt16]' _cell_volume [392.3642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.2500 0.2500 0.7500 1 Pt Pt2 16 0.1250 0.1250 0.3750 1 ]
ALEX_PBE	agm004500021	Pr2Cu12Ni3Pd	data_[Pr6Cu36Ni9Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8081] _cell_length_b [7.8081] _cell_length_c [18.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Cu12Ni3Pd] _chemical_formula_sum '[Pr6 Cu36 Ni9 Pd3]' _cell_volume [965.5086] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.3848 1 Cu Cu1 18 0.0078 0.5039 0.3754 1 Cu Cu2 18 0.0158 0.5079 0.8672 1 Ni Ni3 9 0.0000 0.5000 0.5000 1 Pd Pd4 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001073794	Ba2Cu4C	data_[Ba4Cu8C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1135] _cell_length_b [4.1135] _cell_length_c [18.1414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Cu4C] _chemical_formula_sum '[Ba4 Cu8 C2]' _cell_volume [306.9713] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3360 1 Cu Cu1 4 0.0000 0.0000 0.1048 1 Cu Cu2 4 0.0000 0.5000 0.0000 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004054815	Sc2HgAu	data_[Sc2Hg1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6787] _cell_length_b [3.6787] _cell_length_c [6.2925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2HgAu] _chemical_formula_sum '[Sc2 Hg1 Au1]' _cell_volume [85.1561] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9757 1 Sc Sc1 1 0.5000 0.5000 0.2854 1 Hg Hg2 1 0.5000 0.5000 0.7599 1 Au Au3 1 0.0000 0.0000 0.4789 1 ]
ALEX_PBE	agm004137892	Fe2PbCl	data_[Fe4Pb2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.0581] _cell_length_b [3.2313] _cell_length_c [3.2928] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Fe2PbCl] _chemical_formula_sum '[Fe4 Pb2 Cl2]' _cell_volume [170.6158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1012 0.0000 0.9156 1 Fe Fe1 2 0.1630 0.5000 0.4486 1 Pb Pb2 2 0.4792 0.0000 0.3804 1 Cl Cl3 2 0.2568 0.0000 0.7555 1 ]
OQMD	1631653	ErLu(SnPt2)2	data_[Er1Lu1Sn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5358] _cell_length_b [4.5358] _cell_length_c [9.0062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ErLu(SnPt2)2] _chemical_formula_sum '[Er1 Lu1 Sn2 Pt4]' _cell_volume [160.4639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Lu Lu1 1 0.3333 0.6667 0.5000 1 Sn Sn2 2 0.6667 0.3333 0.2508 1 Pt Pt3 2 0.0000 0.0000 0.3423 1 Pt Pt4 2 0.3333 0.6667 0.1605 1 ]
ALEX_PBE	agm001672083	KBAs2Br	data_[K1B1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3158] _cell_length_b [4.3158] _cell_length_c [8.8254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBAs2Br] _chemical_formula_sum '[K1 B1 As2 Br1]' _cell_volume [164.3853] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004229279	TeRu2Se	data_[Te2Ru4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.0898] _cell_length_b [5.5422] _cell_length_c [8.5313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TeRu2Se] _chemical_formula_sum '[Te2 Ru4 Se2]' _cell_volume [146.0941] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.5000 0.2222 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001441134	Hf2GeWBr	data_[Hf2Ge1W1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0640] _cell_length_b [5.0640] _cell_length_c [4.8625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2GeWBr] _chemical_formula_sum '[Hf2 Ge1 W1 Br1]' _cell_volume [124.6950] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
OQMD	540325	GdPaW2	data_[Gd4Pa4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9743] _cell_length_b [6.9743] _cell_length_c [6.9743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdPaW2] _chemical_formula_sum '[Gd4 Pa4 W8]' _cell_volume [339.2292] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm003872655	CdTcAs2	data_[Cd2Tc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6305] _cell_length_b [3.4364] _cell_length_c [9.2574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CdTcAs2] _chemical_formula_sum '[Cd2 Tc2 As4]' _cell_volume [147.3062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.5000 0.0000 0.0891 1 Tc Tc1 2 0.0000 0.0000 0.6940 1 As As2 2 0.0000 0.0000 0.4025 1 As As3 2 0.5000 0.0000 0.8137 1 ]
ALEX_PBE	agm001506248	K2PtPbF	data_[K2Pt1Pb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1900] _cell_length_b [6.1900] _cell_length_c [5.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2PtPbF] _chemical_formula_sum '[K2 Pt1 Pb1 F1]' _cell_volume [196.9002] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm006046984	K6TcN4	data_[K12Tc2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.3246] _cell_length_b [9.3246] _cell_length_c [6.7140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [K6TcN4] _chemical_formula_sum '[K12 Tc2 N8]' _cell_volume [505.5587] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0799 0.5399 0.1365 1 K K1 6 0.1422 0.8578 0.4730 1 Tc Tc2 2 0.3333 0.6667 0.7312 1 N N3 6 0.2260 0.7740 0.8266 1 N N4 2 0.3333 0.6667 0.4528 1 ]
ALEX_PBE	agm004484163	Rb2LaTiCl6	data_[Rb8La4Ti4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7009] _cell_length_b [10.7009] _cell_length_c [10.7009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2LaTiCl6] _chemical_formula_sum '[Rb8 La4 Ti4 Cl24]' _cell_volume [1225.3619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2611 1 ]
ALEX_SCAN	agm004289294	InRe2Ru	data_[In2Re4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9222] _cell_length_b [4.7091] _cell_length_c [9.0915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [InRe2Ru] _chemical_formula_sum '[In2 Re4 Ru2]' _cell_volume [125.1095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.2564 1 Re Re1 2 0.0000 0.0000 0.7476 1 Re Re2 2 0.0000 0.5000 0.9860 1 Ru Ru3 2 0.0000 0.5000 0.5100 1 ]
OQMD	1435669	Rb5Sc	data_[Rb5Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9654] _cell_length_b [7.9654] _cell_length_c [7.4500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Rb5Sc] _chemical_formula_sum '[Rb5 Sc1]' _cell_volume [409.3552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.6846 0.0000 1 Rb Rb1 2 0.3333 0.6667 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004599572	Y6Te3AsSe2	data_[Y12Te6As2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2760] _cell_length_b [12.5968] _cell_length_c [7.4556] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9769] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y6Te3AsSe2] _chemical_formula_sum '[Y12 Te6 As2 Se4]' _cell_volume [646.2014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2354 0.1638 0.2152 1 Y Y1 4 0.2454 0.5000 0.2165 1 Te Te2 4 0.0000 0.1683 0.5000 1 Te Te3 2 0.0000 0.5000 0.5000 1 As As4 2 0.0000 0.0000 0.0000 1 Se Se5 4 0.0000 0.3338 0.0000 1 ]
MP	mp-1154732	CaSi4WO10	data_[Ca4Si16W4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [7.5995] _cell_length_b [7.5995] _cell_length_c [15.5279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [130] _chemical_formula_structural [CaSi4WO10] _chemical_formula_sum '[Ca4 Si16 W4 O40]' _cell_volume [896.7736] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Si Si1 16 0.1617 0.2519 0.6503 1 W W2 4 0.0000 0.5000 0.4178 1 O O3 16 0.0518 0.2559 0.1323 1 O O4 16 0.1096 0.2352 0.9177 1 O O5 8 0.1988 0.1988 0.7500 1 ]
ALEX_SCAN	agm002920084	Mg2IrF2	data_[Mg4Ir2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0872] _cell_length_b [4.0872] _cell_length_c [8.4413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2IrF2] _chemical_formula_sum '[Mg4 Ir2 F4]' _cell_volume [141.0131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.3224 1 ]
ALEX_PBE	agm004616410	Pr3Nd(ErTe3)2	data_[Pr6Nd2Er4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5248] _cell_length_b [4.4037] _cell_length_c [9.0203] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3Nd(ErTe3)2] _chemical_formula_sum '[Pr6 Nd2 Er4 Te12]' _cell_volume [751.5373] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1604 0.0000 0.8310 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Er Er3 4 0.1648 0.0000 0.3292 1 Te Te4 4 0.0064 0.0000 0.2517 1 Te Te5 4 0.1692 0.5000 0.0957 1 Te Te6 4 0.1717 0.5000 0.5730 1 ]
ALEX_PBE	agm004137179	CrFe2Cl	data_[Cr2Fe4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8255] _cell_length_b [8.0514] _cell_length_c [2.7118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CrFe2Cl] _chemical_formula_sum '[Cr2 Fe4 Cl2]' _cell_volume [105.3578] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.0000 1 Cl Cl2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm006084145	LiCa5Cd6	data_[Li2Ca10Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3277] _cell_length_b [7.5860] _cell_length_c [15.9782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiCa5Cd6] _chemical_formula_sum '[Li2 Ca10 Cd12]' _cell_volume [645.7671] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.3380 1 Ca Ca2 4 0.0000 0.5000 0.3210 1 Ca Ca3 2 0.0000 0.5000 0.0000 1 Cd Cd4 8 0.0000 0.2288 0.1556 1 Cd Cd5 4 0.0000 0.2843 0.5000 1 ]
ALEX_PBE	agm004996267	UTlTe2Pd	data_[U2Tl2Te4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.2098] _cell_length_b [4.7020] _cell_length_c [7.5110] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7250] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [UTlTe2Pd] _chemical_formula_sum '[U2 Tl2 Te4 Pd2]' _cell_volume [320.5840] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.5000 0.4998 0.2500 1 Tl Tl1 2 0.0000 0.2154 0.7500 1 Te Te2 4 0.2469 0.2756 0.4479 1 Pd Pd3 2 0.5000 0.0000 0.0000 1 ]
ALEX_PBE	agm003080927	BaVH	data_[Ba4V4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1373] _cell_length_b [7.1373] _cell_length_c [7.1373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaVH] _chemical_formula_sum '[Ba4 V4 H4]' _cell_volume [363.5810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 H H2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004450935	ZrRu	data_[Zr6Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.2245] _cell_length_b [7.2245] _cell_length_c [7.2245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [ZrRu] _chemical_formula_sum '[Zr6 Ru6]' _cell_volume [377.0728] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.5000 0.2500 1 Ru Ru1 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE	agm003597813	SmSbH	data_[Sm4Sb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2958] _cell_length_b [4.2958] _cell_length_c [14.3954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmSbH] _chemical_formula_sum '[Sm4 Sb4 H4]' _cell_volume [265.6496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.1665 1 Sb Sb1 4 0.0000 0.5000 0.0000 1 H H2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm003497701	Sm(ZnAu3)2	data_[Sm8Zn16Au48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.8043] _cell_length_b [11.8043] _cell_length_c [11.8043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm(ZnAu3)2] _chemical_formula_sum '[Sm8 Zn16 Au48]' _cell_volume [1644.8151] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Zn Zn1 16 0.1250 0.1250 0.6250 1 Au Au2 48 0.0000 0.0000 0.2489 1 ]
ALEX_PBE	agm005489214	RuAu3	data_[Ru4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2127] _cell_length_b [4.2127] _cell_length_c [15.5867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [RuAu3] _chemical_formula_sum '[Ru4 Au12]' _cell_volume [276.6101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 4 0.0000 0.0000 0.3740 1 Au Au1 4 0.0000 0.0000 0.1251 1 Au Au2 4 0.0000 0.5000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm002797984	YBI2	data_[Y4B4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0844] _cell_length_b [5.0844] _cell_length_c [19.3847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YBI2] _chemical_formula_sum '[Y4 B4 I8]' _cell_volume [501.1134] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 I I2 8 0.2401 0.2500 0.6250 1 ]
ALEX_PBE	agm001842437	CePuIn	data_[Ce2Pu2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8842] _cell_length_b [3.8842] _cell_length_c [10.3952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CePuIn] _chemical_formula_sum '[Ce2 Pu2 In2]' _cell_volume [156.8313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.6036 1 Pu Pu1 2 0.0000 0.0000 0.9616 1 In In2 2 0.0000 0.0000 0.2848 1 ]
ALEX_PBE	agm003318047	Ce7(BiRu)2	data_[Ce14Bi4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.3490] _cell_length_b [11.3860] _cell_length_c [6.7762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce7(BiRu)2] _chemical_formula_sum '[Ce14 Bi4 Ru4]' _cell_volume [644.1523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2500 0.2500 0.2639 1 Ce Ce1 4 0.0000 0.0000 0.1992 1 Ce Ce2 2 0.0000 0.5000 0.0000 1 Bi Bi3 4 0.1950 0.5000 0.5000 1 Ru Ru4 4 0.0000 0.2414 0.0000 1 ]
ALEX_PBE	agm005077785	TaCuTcO6	data_[Ta2Cu2Tc2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1207] _cell_length_b [5.1207] _cell_length_c [9.0522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TaCuTcO6] _chemical_formula_sum '[Ta2 Cu2 Tc2 O12]' _cell_volume [205.5603] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3333 0.6667 0.7500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0049 0.3511 0.1312 1 ]
ALEX_PBE	agm004913396	LaTb2US8	data_[La1Tb2U1S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9967] _cell_length_b [8.4784] _cell_length_c [6.1789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaTb2US8] _chemical_formula_sum '[La1 Tb2 U1 S8]' _cell_volume [314.1288] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.5000 0.2415 0.5000 1 La La1 1 0.0000 0.5000 0.0000 1 U U2 1 0.0000 0.0000 0.0000 1 S S3 4 0.2479 0.2259 0.8737 1 S S4 2 0.2243 0.5000 0.4400 1 S S5 2 0.2429 0.0000 0.3465 1 ]
ALEX_PBE	agm003769745	La6DyEr	data_[La6Dy1Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.8624] _cell_length_b [6.8624] _cell_length_c [6.8768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [La6DyEr] _chemical_formula_sum '[La6 Dy1 Er1]' _cell_volume [280.4619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.4358 0.2484 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Er Er2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002230641	Mn2Hg2O7	data_[Mn4Hg4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3419] _cell_length_b [9.2465] _cell_length_c [5.0302] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0339] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2Hg2O7] _chemical_formula_sum '[Mn4 Hg4 O14]' _cell_volume [331.2904] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2204 0.0000 0.4085 1 Hg Hg1 4 0.0000 0.3034 0.0000 1 O O2 8 0.2336 0.1541 0.2208 1 O O3 4 0.1088 0.5000 0.2850 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002862433	NaCa2Sn	data_[Na4Ca8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0233] _cell_length_b [5.0233] _cell_length_c [22.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaCa2Sn] _chemical_formula_sum '[Na4 Ca8 Sn4]' _cell_volume [562.3312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Ca Ca1 8 0.2305 0.2500 0.1250 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002491013	Be3GeH	data_[Be3Ge1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5658] _cell_length_b [3.5658] _cell_length_c [3.5658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3GeH] _chemical_formula_sum '[Be3 Ge1 H1]' _cell_volume [45.3401] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 H H2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm004922120	Ac2CoGePd6	data_[Ac4Co2Ge2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1345] _cell_length_b [5.5732] _cell_length_c [8.4128] _cell_angle_alpha [90.0000] _cell_angle_beta [132.7316] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2CoGePd6] _chemical_formula_sum '[Ac4 Co2 Ge2 Pd12]' _cell_volume [417.9086] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2402 0.5000 0.2055 1 Co Co1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.5000 1 Pd Pd3 8 0.0010 0.2471 0.2548 1 Pd Pd4 4 0.2484 0.0000 0.3903 1 ]
ALEX_PBE	agm003479781	Ac2TbAu5	data_[Ac4Tb2Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3207] _cell_length_b [5.3207] _cell_length_c [14.4641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2TbAu5] _chemical_formula_sum '[Ac4 Tb2 Au10]' _cell_volume [409.4748] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2766 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Au Au2 8 0.0000 0.5000 0.1078 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001015674	AcZnRu	data_[Ac4Zn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9817] _cell_length_b [4.5029] _cell_length_c [5.5196] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3536] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcZnRu] _chemical_formula_sum '[Ac4 Zn4 Ru4]' _cell_volume [289.7463] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1177 0.0000 0.3157 1 Zn Zn1 4 0.0982 0.5000 0.7743 1 Ru Ru2 4 0.2066 0.0000 0.8860 1 ]
ALEX_PBE	agm002114163	MnGaBRuSe	data_[Mn1Ga1B1Ru1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9268] _cell_length_b [2.9580] _cell_length_c [8.9164] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MnGaBRuSe] _chemical_formula_sum '[Mn1 Ga1 B1 Ru1 Se1]' _cell_volume [77.1707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5170 0.5000 0.1029 1 Ga Ga1 1 0.5559 0.0000 0.5904 1 B B2 1 0.5377 0.5000 0.3787 1 Ru Ru3 1 0.0328 0.0000 0.3165 1 Se Se4 1 0.0052 0.0000 0.9590 1 ]
MP	mp-1196448	VS2NO9	data_[V4S8N4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0536] _cell_length_b [9.1578] _cell_length_c [17.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [VS2NO9] _chemical_formula_sum '[V4 S8 N4 O36]' _cell_volume [806.6395] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.2425 0.8476 0.8052 1 S S1 4 0.2289 0.6149 0.0771 1 S S2 4 0.2493 0.2466 0.8010 1 N N3 4 0.2448 0.9002 0.5490 1 O O4 4 0.0002 0.3331 0.7786 1 O O5 4 0.0197 0.0662 0.3806 1 O O6 4 0.0307 0.6574 0.2668 1 O O7 4 0.0509 0.4260 0.6328 1 O O8 4 0.2259 0.7702 0.0606 1 O O9 4 0.2330 0.7515 0.3833 1 O O10 4 0.2421 0.6837 0.8346 1 O O11 4 0.2481 0.4770 0.5088 1 O O12 4 0.2496 0.1041 0.7636 1 ]
ALEX_PBE	agm004893759	Li2AcGaF8	data_[Li2Ac1Ga1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.3825] _cell_length_b [4.9517] _cell_length_c [7.3778] _cell_angle_alpha [97.2741] _cell_angle_beta [91.5718] _cell_angle_gamma [91.7670] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2AcGaF8] _chemical_formula_sum '[Li2 Ac1 Ga1 F8]' _cell_volume [158.6611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.4692 0.5347 0.1827 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 F F3 2 0.1593 0.2105 0.8180 1 F F4 2 0.1730 0.2283 0.2219 1 F F5 2 0.3187 0.7473 0.9866 1 F F6 2 0.4435 0.7338 0.4305 1 ]
ALEX_PBE	agm004919662	LiIn4BiS8	data_[Li3In12Bi3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.8053] _cell_length_b [7.8053] _cell_length_c [19.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiIn4BiS8] _chemical_formula_sum '[Li3 In12 Bi3 S24]' _cell_volume [1016.5894] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.6256 1 In In1 9 0.0172 0.5086 0.5013 1 In In2 3 0.0000 0.0000 0.3760 1 Bi Bi3 3 0.0000 0.0000 0.9936 1 S S4 9 0.0135 0.5067 0.7579 1 S S5 9 0.1704 0.3409 0.5764 1 S S6 3 0.0000 0.0000 0.2414 1 S S7 3 0.0000 0.0000 0.7563 1 ]
OQMD	542638	Re2NiMo	data_[Re8Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0982] _cell_length_b [6.0982] _cell_length_c [6.0982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re2NiMo] _chemical_formula_sum '[Re8 Ni4 Mo4]' _cell_volume [226.7835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm003479306	Nd2YMg5	data_[Nd4Y2Mg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2505] _cell_length_b [5.2505] _cell_length_c [15.7812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2YMg5] _chemical_formula_sum '[Nd4 Y2 Mg10]' _cell_volume [435.0486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.2593 1 Y Y1 2 0.0000 0.0000 0.0000 1 Mg Mg2 8 0.0000 0.5000 0.1150 1 Mg Mg3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm006047353	Tl4Hg6Te	data_[Tl16Hg24Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.9190] _cell_length_b [12.1355] _cell_length_c [12.5843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tl4Hg6Te] _chemical_formula_sum '[Tl16 Hg24 Te4]' _cell_volume [1362.0778] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2002 0.1076 0.2792 1 Tl Tl1 4 0.0000 0.1393 0.7652 1 Tl Tl2 4 0.0000 0.3937 0.3457 1 Hg Hg3 8 0.1826 0.0780 0.0006 1 Hg Hg4 8 0.1937 0.3320 0.1304 1 Hg Hg5 4 0.0000 0.1737 0.4986 1 Hg Hg6 4 0.0000 0.4204 0.6242 1 Te Te7 4 0.0000 0.3463 0.9191 1 ]
ALEX_PBE	agm003942006	TlAuCl2	data_[Tl1Au1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.0028] _cell_length_b [3.9293] _cell_length_c [7.1577] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlAuCl2] _chemical_formula_sum '[Tl1 Au1 Cl2]' _cell_volume [112.3142] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.5000 0.5000 1 Au Au1 1 0.5000 0.5000 0.0000 1 Cl Cl2 2 0.4627 0.0000 0.2412 1 ]
OQMD	1610974	TmScCu2(SeO)2	data_[Tm1Sc1Cu2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7493] _cell_length_b [3.7493] _cell_length_c [8.6988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TmScCu2(SeO)2] _chemical_formula_sum '[Tm1 Sc1 Cu2 Se2 O2]' _cell_volume [122.2833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.8740 1 Sc Sc1 1 0.0000 0.0000 0.1163 1 Cu Cu2 2 0.0000 0.5000 0.4982 1 Se Se3 1 0.0000 0.0000 0.6909 1 Se Se4 1 0.5000 0.5000 0.3103 1 O O5 2 0.0000 0.5000 0.0060 1 ]
ALEX_PBE	agm005402600	Ce(ReSi)3	data_[Ce2Re6Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.6357] _cell_length_b [6.6357] _cell_length_c [6.6357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ce(ReSi)3] _chemical_formula_sum '[Ce2 Re6 Si6]' _cell_volume [292.1881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 6 0.0000 0.2500 0.5000 1 Re Re2 6 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm004611177	K3Ac2PrS6	data_[K6Ac4Pr2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4632] _cell_length_b [4.3666] _cell_length_c [8.9695] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3402] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Ac2PrS6] _chemical_formula_sum '[K6 Ac4 Pr2 S12]' _cell_volume [735.1303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1658 0.0000 0.8330 1 K K1 2 0.0000 0.5000 0.5000 1 Ac Ac2 4 0.1653 0.0000 0.3298 1 Pr Pr3 2 0.0000 0.5000 0.0000 1 S S4 4 0.0062 0.0000 0.2200 1 S S5 4 0.1545 0.5000 0.0966 1 S S6 4 0.1741 0.5000 0.5636 1 ]
ALEX_PBE	agm004397823	CaRe2Os	data_[Ca1Re2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8100] _cell_length_b [3.7535] _cell_length_c [6.9079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaRe2Os] _chemical_formula_sum '[Ca1 Re2 Os1]' _cell_volume [72.8599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5046 1 Re Re1 1 0.0000 0.0000 0.9944 1 Re Re2 1 0.5000 0.5000 0.1904 1 Os Os3 1 0.5000 0.5000 0.8105 1 ]
ALEX_PBE	agm004269272	MgSb2Pb	data_[Mg3Sb6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4385] _cell_length_b [3.4385] _cell_length_c [32.0795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgSb2Pb] _chemical_formula_sum '[Mg3 Sb6 Pb3]' _cell_volume [328.4660] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.5000 1 Sb Sb1 6 0.0000 0.0000 0.2384 1 Pb Pb2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE	agm001413940	NdScS	data_[Nd1Sc1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7448] _cell_length_b [3.7448] _cell_length_c [6.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NdScS] _chemical_formula_sum '[Nd1 Sc1 S1]' _cell_volume [75.7785] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.3333 0.6667 0.3959 1 Sc Sc1 1 0.0000 0.0000 0.9129 1 S S2 1 0.6667 0.3333 0.6912 1 ]
ALEX_PBE	agm003006776	K2InP2	data_[K4In2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3079] _cell_length_b [7.3079] _cell_length_c [5.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2InP2] _chemical_formula_sum '[K4 In2 P4]' _cell_volume [279.6544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1801 0.6801 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1051 0.3949 0.0000 1 ]
ALEX_PBE	agm003551512	SmY4Ho3	data_[Sm2Y8Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.2862] _cell_length_b [7.2922] _cell_length_c [6.3003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [SmY4Ho3] _chemical_formula_sum '[Sm2 Y8 Ho6]' _cell_volume [518.5213] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.6239 0.6497 1 Y Y1 4 0.2488 0.1259 0.9827 1 Y Y2 2 0.0000 0.1261 0.6454 1 Y Y3 2 0.0000 0.8738 0.1468 1 Ho Ho4 4 0.2498 0.3760 0.4796 1 Ho Ho5 2 0.0000 0.3762 0.1488 1 ]
ALEX_PBE	agm003409481	Ti2Pd3Au	data_[Ti8Pd12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8359] _cell_length_b [4.6562] _cell_length_c [7.5261] _cell_angle_alpha [90.0000] _cell_angle_beta [120.4174] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti2Pd3Au] _chemical_formula_sum '[Ti8 Pd12 Au4]' _cell_volume [387.8955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0273 0.5000 0.2066 1 Ti Ti1 4 0.2018 0.0000 0.5684 1 Pd Pd2 4 0.0378 0.0000 0.7059 1 Pd Pd3 4 0.1237 0.5000 0.5973 1 Pd Pd4 4 0.2004 0.5000 0.0297 1 Au Au5 4 0.1289 0.0000 0.1494 1 ]
ALEX_PBE	agm002551107	NbAgTe3	data_[Nb1Ag1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2854] _cell_length_b [5.2854] _cell_length_c [5.2854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbAgTe3] _chemical_formula_sum '[Nb1 Ag1 Te3]' _cell_volume [147.6505] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]
MP	mp-1036357	CaMg14NbO16	data_[Ca1Mg14Nb1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3672] _cell_length_b [8.6370] _cell_length_c [8.7220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaMg14NbO16] _chemical_formula_sum '[Ca1 Mg14 Nb1 O16]' _cell_volume [328.9902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.2549 0.2508 1 Mg Mg2 2 0.5000 0.0000 0.2504 1 Mg Mg3 2 0.5000 0.2542 0.5000 1 Mg Mg4 2 0.5000 0.2557 0.0000 1 Mg Mg5 2 0.5000 0.5000 0.2500 1 Mg Mg6 1 0.0000 0.5000 0.0000 1 Mg Mg7 1 0.0000 0.5000 0.5000 1 Nb Nb8 1 0.0000 0.0000 0.5000 1 O O9 4 0.5000 0.2488 0.2503 1 O O10 2 0.0000 0.0000 0.2506 1 O O11 2 0.0000 0.2630 0.5000 1 O O12 2 0.0000 0.2645 0.0000 1 O O13 2 0.0000 0.5000 0.2510 1 O O14 1 0.5000 0.0000 0.0000 1 O O15 1 0.5000 0.0000 0.5000 1 O O16 1 0.5000 0.5000 0.0000 1 O O17 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm003645775	CeHo5Zn4	data_[Ce1Ho5Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5390] _cell_length_b [3.5390] _cell_length_c [19.1423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeHo5Zn4] _chemical_formula_sum '[Ce1 Ho5 Zn4]' _cell_volume [239.7533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.5000 0.5000 0.1291 1 Ho Ho2 2 0.5000 0.5000 0.3146 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Zn Zn4 2 0.0000 0.0000 0.2209 1 Zn Zn5 2 0.0000 0.0000 0.4064 1 ]
ALEX_PBE	agm001919255	LiHoAsRh	data_[Li4Ho4As4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4173] _cell_length_b [6.4173] _cell_length_c [6.4173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHoAsRh] _chemical_formula_sum '[Li4 Ho4 As4 Rh4]' _cell_volume [264.2764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005006930	LaAlGaGe2	data_[La4Al4Ga4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7145] _cell_length_b [4.5832] _cell_length_c [8.8191] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8334] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaAlGaGe2] _chemical_formula_sum '[La4 Al4 Ga4 Ge8]' _cell_volume [469.0803] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1577 0.5000 0.7084 1 Al Al1 4 0.0568 0.0000 0.2510 1 Ga Ga2 4 0.1547 0.5000 0.0804 1 Ge Ge3 4 0.1217 0.0000 0.9540 1 Ge Ge4 4 0.1292 0.5000 0.3594 1 ]
OQMD	1670547	DyHo2Al3Si2Rh	data_[Dy2Ho4Al6Si4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2222] _cell_length_b [11.9155] _cell_length_c [6.8787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyHo2Al3Si2Rh] _chemical_formula_sum '[Dy2 Ho4 Al6 Si4 Rh2]' _cell_volume [346.0654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5848 1 Ho Ho1 4 0.0000 0.2075 0.2075 1 Al Al2 4 0.5000 0.1170 0.8830 1 Al Al3 2 0.5000 0.0000 0.2340 1 Si Si4 4 0.5000 0.1668 0.5000 1 Rh Rh5 2 0.0000 0.0000 0.0002 1 ]

OQMD

363447

AlHgPt2

data_[Al4Hg4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4004] _cell_length_b [6.4004] _cell_length_c [6.4004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlHgPt2] _chemical_formula_sum '[Al4 Hg4 Pt8]' _cell_volume [262.1927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001036582

PrTmS

data_[Pr4Tm4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6409] _cell_length_b [5.4534] _cell_length_c [16.1801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrTmS] _chemical_formula_sum '[Pr4 Tm4 S4]' _cell_volume [321.2602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.3283 1 Tm Tm1 4 0.0000 0.2423 0.0000 1 S S2 4 0.0000 0.0000 0.1534 1 ]

OQMD

1058998

SrIrNO

data_[Sr1Ir1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6226] _cell_length_b [3.6226] _cell_length_c [4.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrIrNO] _chemical_formula_sum '[Sr1 Ir1 N1 O1]' _cell_volume [56.7605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001265478

EuCuBi

data_[Eu1Cu1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5779] _cell_length_b [4.5779] _cell_length_c [4.4937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [EuCuBi] _chemical_formula_sum '[Eu1 Cu1 Bi1]' _cell_volume [81.5566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.3333 0.6667 0.0000 1 Cu Cu1 1 0.6667 0.3333 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005058858

Cs4HSeCl

data_[Cs8H2Se2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [5.6112] _cell_length_b [5.6112] _cell_length_c [18.9364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Cs4HSeCl] _chemical_formula_sum '[Cs8 H2 Se2 Cl2]' _cell_volume [596.2242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.0119 1 Cs Cs1 2 0.0000 0.0000 0.1808 1 Cs Cs2 2 0.0000 0.0000 0.8199 1 H H3 2 0.0000 0.0000 0.9769 1 Se Se4 2 0.0000 0.0000 0.6353 1 Cl Cl5 2 0.0000 0.0000 0.3634 1 ]

ALEX_PBE

agm001435594

OsRh2PbW

data_[Os1Rh2Pb1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7444] _cell_length_b [4.7444] _cell_length_c [5.0281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsRh2PbW] _chemical_formula_sum '[Os1 Rh2 Pb1 W1]' _cell_volume [113.1769] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.5000 0.5000 0.5000 1 Rh Rh1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]

OQMD

327877

SmNi

data_[Sm3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6211] _cell_length_b [3.6211] _cell_length_c [11.1208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmNi] _chemical_formula_sum '[Sm3 Ni3]' _cell_volume [126.2828] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004770066

K2AsPdS4

data_[K16As8Pd8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.5186] _cell_length_b [13.2439] _cell_length_c [21.0933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2AsPdS4] _chemical_formula_sum '[K16 As8 Pd8 S32]' _cell_volume [1821.0200] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 16 0.0000 0.0000 0.1742 1 As As1 8 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.0000 0.0000 0.0000 1 S S3 32 0.0269 0.1485 0.7025 1 ]

MP

mp-1301722

Ca3Fe2(WO6)2

data_[Ca9Fe6W6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.5517] _cell_length_b [5.5517] _cell_length_c [27.2165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca3Fe2(WO6)2] _chemical_formula_sum '[Ca9 Fe6 W6 O36]' _cell_volume [726.4618] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.3758 1 Ca Ca1 3 0.0000 0.0000 0.6198 1 Ca Ca2 3 0.0000 0.0000 0.8688 1 Fe Fe3 3 0.0000 0.0000 0.2475 1 Fe Fe4 3 0.0000 0.0000 0.7512 1 W W5 3 0.0000 0.0000 0.0014 1 W W6 3 0.0000 0.0000 0.4984 1 O O7 9 0.0026 0.5013 0.1270 1 O O8 9 0.0031 0.5016 0.6263 1 O O9 9 0.0041 0.5020 0.3725 1 O O10 9 0.1758 0.3515 0.2116 1 ]

ALEX_SCAN

agm002317846

NdTiSi

data_[Nd2Ti2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0805] _cell_length_b [4.0805] _cell_length_c [7.5909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdTiSi] _chemical_formula_sum '[Nd2 Ti2 Si2]' _cell_volume [126.3895] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.6503 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.2213 1 ]

ALEX_PBE

agm001655666

Rb2LiHgTe

data_[Rb2Li1Hg1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.1587] _cell_length_b [7.1587] _cell_length_c [5.1477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2LiHgTe] _chemical_formula_sum '[Rb2 Li1 Hg1 Te1]' _cell_volume [263.8048] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Li Li1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Te Te3 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001231595

Ac2YTm

data_[Ac2Y1Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4954] _cell_length_b [5.4954] _cell_length_c [4.9564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2YTm] _chemical_formula_sum '[Ac2 Y1 Tm1]' _cell_volume [149.6814] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004267982

K2CaRh

data_[K6Ca3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6832] _cell_length_b [4.6832] _cell_length_c [27.0416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K2CaRh] _chemical_formula_sum '[K6 Ca3 Rh3]' _cell_volume [513.6163] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0311 1 K K1 3 0.0000 0.0000 0.2204 1 Ca Ca2 3 0.0000 0.0000 0.7923 1 Rh Rh3 3 0.0000 0.0000 0.4589 1 ]

ALEX_PBE

agm005921209

Sc4GaRu3

data_[Sc12Ga3Ru9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5860] _cell_length_b [4.5860] _cell_length_c [22.4561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4GaRu3] _chemical_formula_sum '[Sc12 Ga3 Ru9]' _cell_volume [409.0126] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.1283 1 Sc Sc1 6 0.0000 0.0000 0.3793 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 Ru Ru3 6 0.0000 0.0000 0.2522 1 Ru Ru4 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm001410674

AcLaPmTh

data_[Ac4La4Pm4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3905] _cell_length_b [8.3905] _cell_length_c [8.3905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLaPmTh] _chemical_formula_sum '[Ac4 La4 Pm4 Th4]' _cell_volume [590.6972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.7500 1 Pm Pm2 4 0.2500 0.2500 0.2500 1 Th Th3 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002331865

GdCdPb

data_[Gd2Cd2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [5.0330] _cell_length_b [5.0330] _cell_length_c [6.9214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [GdCdPb] _chemical_formula_sum '[Gd2 Cd2 Pb2]' _cell_volume [151.8360] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.2532 1 Cd Cd1 2 0.3333 0.6667 0.0176 1 Pb Pb2 2 0.3333 0.6667 0.4951 1 ]

ALEX_PBE

agm005437485

Zr4SbTe

data_[Zr16Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2882] _cell_length_b [8.2882] _cell_length_c [8.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr4SbTe] _chemical_formula_sum '[Zr16 Sb4 Te4]' _cell_volume [569.3570] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 16 0.1255 0.3745 0.6255 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001372063

NdThAlZn

data_[Nd4Th4Al4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4131] _cell_length_b [7.4131] _cell_length_c [7.4131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdThAlZn] _chemical_formula_sum '[Nd4 Th4 Al4 Zn4]' _cell_volume [407.3786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Th Th1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Zn Zn3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005135168

Tm2AlCr2Ru5

data_[Tm4Al2Cr4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0840] _cell_length_b [10.0840] _cell_length_c [3.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tm2AlCr2Ru5] _chemical_formula_sum '[Tm4 Al2 Cr4 Ru10]' _cell_volume [320.0669] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1722 0.3278 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.1327 0.6327 0.0000 1 Ru Ru3 8 0.0638 0.7984 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005611610

SnSbPd

data_[Sn4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2602] _cell_length_b [8.5208] _cell_length_c [3.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SnSbPd] _chemical_formula_sum '[Sn4 Sb4 Pd4]' _cell_volume [288.7797] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.4176 0.2431 0.7728 1 Sb Sb1 2 0.2072 0.0000 0.0094 1 Sb Sb2 2 0.2184 0.5000 0.0165 1 Pd Pd3 4 0.1333 0.2525 0.4526 1 ]

ALEX_PBE

agm005678514

DyGePt2

data_[Dy8Ge8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.8950] _cell_length_b [7.1537] _cell_length_c [5.5279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [DyGePt2] _chemical_formula_sum '[Dy8 Ge8 Pt16]' _cell_volume [589.0234] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1112 0.2500 0.7544 1 Dy Dy1 4 0.1366 0.7500 0.9812 1 Ge Ge2 4 0.0686 0.7500 0.4755 1 Ge Ge3 4 0.1818 0.2500 0.2455 1 Pt Pt4 8 0.0308 0.0492 0.2379 1 Pt Pt5 8 0.2176 0.5523 0.4574 1 ]

ALEX_PBE

agm003571443

Tm6Sn3Ru

data_[Tm12Sn6Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9874] _cell_length_b [8.5913] _cell_length_c [11.9744] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9057] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tm6Sn3Ru] _chemical_formula_sum '[Tm12 Sn6 Ru2]' _cell_volume [544.3355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0566 0.6573 0.9413 1 Tm Tm1 4 0.3409 0.2003 0.9363 1 Tm Tm2 4 0.4007 0.5514 0.7670 1 Sn Sn3 4 0.1581 0.6109 0.2642 1 Sn Sn4 2 0.0000 0.0000 0.0000 1 Ru Ru5 2 0.5000 0.0000 0.5000 1 ]

ALEX_PBE

agm005420302

Al2Fe

data_[Al8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [2.8116] _cell_length_b [2.8116] _cell_length_c [21.6135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Al2Fe] _chemical_formula_sum '[Al8 Fe4]' _cell_volume [170.8566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0000 0.0000 0.4329 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004320197

CoHgIr2

data_[Co2Hg2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5077] _cell_length_b [7.9277] _cell_length_c [2.8210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CoHgIr2] _chemical_formula_sum '[Co2 Hg2 Ir4]' _cell_volume [123.1731] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.0000 1 ]

OQMD

1440576

CsBrCl6

data_[Cs3Br3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.6423] _cell_length_b [9.6423] _cell_length_c [8.9284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsBrCl6] _chemical_formula_sum '[Cs3 Br3 Cl18]' _cell_volume [718.9001] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Br Br1 3 0.0000 0.0000 0.0000 1 Cl Cl2 18 0.0487 0.8266 0.1574 1 ]

ALEX_PBE

agm004613602

NaNd3(PuTe3)2

data_[Na2Nd6Pu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5994] _cell_length_b [4.4685] _cell_length_c [9.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaNd3(PuTe3)2] _chemical_formula_sum '[Na2 Nd6 Pu4 Te12]' _cell_volume [766.5912] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.1660 0.0000 0.8308 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 Pu Pu3 4 0.1667 0.0000 0.3330 1 Te Te4 4 0.0010 0.0000 0.2489 1 Te Te5 4 0.1662 0.5000 0.0850 1 Te Te6 4 0.1678 0.5000 0.5787 1 ]

OQMD

747307

AgBiOs2

data_[Ag4Bi4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5937] _cell_length_b [6.5937] _cell_length_c [6.5937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgBiOs2] _chemical_formula_sum '[Ag4 Bi4 Os8]' _cell_volume [286.6717] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003563973

LiGa5Pd3

data_[Li4Ga20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1153] _cell_length_b [9.2187] _cell_length_c [8.6973] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1785] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiGa5Pd3] _chemical_formula_sum '[Li4 Ga20 Pd12]' _cell_volume [690.2863] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2439 0.0000 0.2477 1 Ga Ga1 8 0.0026 0.2674 0.6683 1 Ga Ga2 4 0.0000 0.2646 0.0000 1 Ga Ga3 4 0.2404 0.0000 0.5669 1 Ga Ga4 4 0.2448 0.0000 0.9276 1 Pd Pd5 4 0.0113 0.0000 0.6709 1 Pd Pd6 4 0.0125 0.5000 0.1705 1 Pd Pd7 2 0.0000 0.0000 0.0000 1 Pd Pd8 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm006018213

La2DyMg4

data_[La6Dy3Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4335] _cell_length_b [5.4335] _cell_length_c [23.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2DyMg4] _chemical_formula_sum '[La6 Dy3 Mg12]' _cell_volume [609.6813] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2847 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.0000 0.1367 1 Mg Mg3 6 0.0000 0.0000 0.4325 1 ]

ALEX_PBE

agm005765056

Sr2HgBi3

data_[Sr2Hg1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3087] _cell_length_b [5.3241] _cell_length_c [9.3620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr2HgBi3] _chemical_formula_sum '[Sr2 Hg1 Bi3]' _cell_volume [214.7637] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.0000 0.9903 1 Sr Sr1 1 0.5000 0.5000 0.5077 1 Hg Hg2 1 0.0000 0.0000 0.3305 1 Bi Bi3 1 0.0000 0.0000 0.6586 1 Bi Bi4 1 0.0000 0.5000 0.1727 1 Bi Bi5 1 0.0000 0.5000 0.8401 1 ]

ALEX_PBE

agm005533721

Pd3Pb4

data_[Pd9Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [12.1920] _cell_length_b [12.1920] _cell_length_c [3.7593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pd3Pb4] _chemical_formula_sum '[Pd9 Pb12]' _cell_volume [483.9329] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 6 0.1243 0.4185 0.2593 1 Pd Pd1 2 0.3333 0.6667 0.2633 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pb Pb3 6 0.0166 0.7786 0.2460 1 Pb Pb4 6 0.1364 0.6200 0.7610 1 ]

ALEX_PBE

agm004188094

CrOs2Pt

data_[Cr1Os2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7245] _cell_length_b [3.8248] _cell_length_c [5.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrOs2Pt] _chemical_formula_sum '[Cr1 Os2 Pt1]' _cell_volume [56.8693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.7598 1 Os Os1 1 0.0000 0.0000 0.0045 1 Os Os2 1 0.5000 0.5000 0.2280 1 Pt Pt3 1 0.0000 0.0000 0.5077 1 ]

ALEX_PBE

agm005951261

Ca(Si2Ir)2

data_[Ca4Si16Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.6909] _cell_length_b [4.1173] _cell_length_c [6.4719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca(Si2Ir)2] _chemical_formula_sum '[Ca4 Si16 Ir8]' _cell_volume [444.7618] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1420 0.7500 0.5042 1 Si Si1 4 0.0346 0.2500 0.3672 1 Si Si2 4 0.0667 0.7500 0.9649 1 Si Si3 4 0.1829 0.2500 0.8131 1 Si Si4 4 0.1913 0.2500 0.2273 1 Ir Ir5 4 0.0339 0.2500 0.7554 1 Ir Ir6 4 0.2129 0.7500 0.0205 1 ]

OQMD

1005170

MgHgPtPb

data_[Mg4Hg4Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9545] _cell_length_b [6.9545] _cell_length_c [6.9545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgHgPtPb] _chemical_formula_sum '[Mg4 Hg4 Pt4 Pb4]' _cell_volume [336.3555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005903177

Li(ErAl4)3

data_[Li1Er3Al12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1965] _cell_length_b [4.1965] _cell_length_c [16.6216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li(ErAl4)3] _chemical_formula_sum '[Li1 Er3 Al12]' _cell_volume [292.7130] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Er Er1 2 0.0000 0.0000 0.2434 1 Er Er2 1 0.0000 0.0000 0.5000 1 Al Al3 4 0.0000 0.5000 0.1126 1 Al Al4 4 0.0000 0.5000 0.3713 1 Al Al5 2 0.5000 0.5000 0.2463 1 Al Al6 1 0.5000 0.5000 0.0000 1 Al Al7 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004164798

CoSbTe2

data_[Co2Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2754] _cell_length_b [4.2754] _cell_length_c [10.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CoSbTe2] _chemical_formula_sum '[Co2 Sb2 Te4]' _cell_volume [197.8456] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.7500 1 Te Te2 2 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm001246541

CaSm2Ge

data_[Ca1Sm2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8446] _cell_length_b [4.8446] _cell_length_c [4.6850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaSm2Ge] _chemical_formula_sum '[Ca1 Sm2 Ge1]' _cell_volume [109.9585] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005426522

MoRuPt4

data_[Mo4Ru4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3209] _cell_length_b [7.3209] _cell_length_c [7.3209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoRuPt4] _chemical_formula_sum '[Mo4 Ru4 Pt16]' _cell_volume [392.3642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.2500 0.2500 0.7500 1 Pt Pt2 16 0.1250 0.1250 0.3750 1 ]

ALEX_PBE

agm004500021

Pr2Cu12Ni3Pd

data_[Pr6Cu36Ni9Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8081] _cell_length_b [7.8081] _cell_length_c [18.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Cu12Ni3Pd] _chemical_formula_sum '[Pr6 Cu36 Ni9 Pd3]' _cell_volume [965.5086] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.0000 0.3848 1 Cu Cu1 18 0.0078 0.5039 0.3754 1 Cu Cu2 18 0.0158 0.5079 0.8672 1 Ni Ni3 9 0.0000 0.5000 0.5000 1 Pd Pd4 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001073794

Ba2Cu4C

data_[Ba4Cu8C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1135] _cell_length_b [4.1135] _cell_length_c [18.1414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Cu4C] _chemical_formula_sum '[Ba4 Cu8 C2]' _cell_volume [306.9713] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3360 1 Cu Cu1 4 0.0000 0.0000 0.1048 1 Cu Cu2 4 0.0000 0.5000 0.0000 1 C C3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004054815

Sc2HgAu

data_[Sc2Hg1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6787] _cell_length_b [3.6787] _cell_length_c [6.2925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2HgAu] _chemical_formula_sum '[Sc2 Hg1 Au1]' _cell_volume [85.1561] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9757 1 Sc Sc1 1 0.5000 0.5000 0.2854 1 Hg Hg2 1 0.5000 0.5000 0.7599 1 Au Au3 1 0.0000 0.0000 0.4789 1 ]

ALEX_PBE

agm004137892

Fe2PbCl

data_[Fe4Pb2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [16.0581] _cell_length_b [3.2313] _cell_length_c [3.2928] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0801] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Fe2PbCl] _chemical_formula_sum '[Fe4 Pb2 Cl2]' _cell_volume [170.6158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.1012 0.0000 0.9156 1 Fe Fe1 2 0.1630 0.5000 0.4486 1 Pb Pb2 2 0.4792 0.0000 0.3804 1 Cl Cl3 2 0.2568 0.0000 0.7555 1 ]

OQMD

1631653

ErLu(SnPt2)2

data_[Er1Lu1Sn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5358] _cell_length_b [4.5358] _cell_length_c [9.0062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ErLu(SnPt2)2] _chemical_formula_sum '[Er1 Lu1 Sn2 Pt4]' _cell_volume [160.4639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 Lu Lu1 1 0.3333 0.6667 0.5000 1 Sn Sn2 2 0.6667 0.3333 0.2508 1 Pt Pt3 2 0.0000 0.0000 0.3423 1 Pt Pt4 2 0.3333 0.6667 0.1605 1 ]

ALEX_PBE

agm001672083

KBAs2Br

data_[K1B1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3158] _cell_length_b [4.3158] _cell_length_c [8.8254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBAs2Br] _chemical_formula_sum '[K1 B1 As2 Br1]' _cell_volume [164.3853] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004229279

TeRu2Se

data_[Te2Ru4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.0898] _cell_length_b [5.5422] _cell_length_c [8.5313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TeRu2Se] _chemical_formula_sum '[Te2 Ru4 Se2]' _cell_volume [146.0941] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.5000 0.2222 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001441134

Hf2GeWBr

data_[Hf2Ge1W1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0640] _cell_length_b [5.0640] _cell_length_c [4.8625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2GeWBr] _chemical_formula_sum '[Hf2 Ge1 W1 Br1]' _cell_volume [124.6950] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]

OQMD

540325

GdPaW2

data_[Gd4Pa4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9743] _cell_length_b [6.9743] _cell_length_c [6.9743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdPaW2] _chemical_formula_sum '[Gd4 Pa4 W8]' _cell_volume [339.2292] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm003872655

CdTcAs2

data_[Cd2Tc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6305] _cell_length_b [3.4364] _cell_length_c [9.2574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CdTcAs2] _chemical_formula_sum '[Cd2 Tc2 As4]' _cell_volume [147.3062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.5000 0.0000 0.0891 1 Tc Tc1 2 0.0000 0.0000 0.6940 1 As As2 2 0.0000 0.0000 0.4025 1 As As3 2 0.5000 0.0000 0.8137 1 ]

ALEX_PBE

agm001506248

K2PtPbF

data_[K2Pt1Pb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1900] _cell_length_b [6.1900] _cell_length_c [5.1389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2PtPbF] _chemical_formula_sum '[K2 Pt1 Pb1 F1]' _cell_volume [196.9002] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm006046984

K6TcN4

data_[K12Tc2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.3246] _cell_length_b [9.3246] _cell_length_c [6.7140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [K6TcN4] _chemical_formula_sum '[K12 Tc2 N8]' _cell_volume [505.5587] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0799 0.5399 0.1365 1 K K1 6 0.1422 0.8578 0.4730 1 Tc Tc2 2 0.3333 0.6667 0.7312 1 N N3 6 0.2260 0.7740 0.8266 1 N N4 2 0.3333 0.6667 0.4528 1 ]

ALEX_PBE

agm004484163

Rb2LaTiCl6

data_[Rb8La4Ti4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7009] _cell_length_b [10.7009] _cell_length_c [10.7009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2LaTiCl6] _chemical_formula_sum '[Rb8 La4 Ti4 Cl24]' _cell_volume [1225.3619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2611 1 ]

ALEX_SCAN

agm004289294

InRe2Ru

data_[In2Re4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.9222] _cell_length_b [4.7091] _cell_length_c [9.0915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [InRe2Ru] _chemical_formula_sum '[In2 Re4 Ru2]' _cell_volume [125.1095] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.2564 1 Re Re1 2 0.0000 0.0000 0.7476 1 Re Re2 2 0.0000 0.5000 0.9860 1 Ru Ru3 2 0.0000 0.5000 0.5100 1 ]

OQMD

1435669

Rb5Sc

data_[Rb5Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9654] _cell_length_b [7.9654] _cell_length_c [7.4500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Rb5Sc] _chemical_formula_sum '[Rb5 Sc1]' _cell_volume [409.3552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.6846 0.0000 1 Rb Rb1 2 0.3333 0.6667 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004599572

Y6Te3AsSe2

data_[Y12Te6As2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2760] _cell_length_b [12.5968] _cell_length_c [7.4556] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9769] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y6Te3AsSe2] _chemical_formula_sum '[Y12 Te6 As2 Se4]' _cell_volume [646.2014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2354 0.1638 0.2152 1 Y Y1 4 0.2454 0.5000 0.2165 1 Te Te2 4 0.0000 0.1683 0.5000 1 Te Te3 2 0.0000 0.5000 0.5000 1 As As4 2 0.0000 0.0000 0.0000 1 Se Se5 4 0.0000 0.3338 0.0000 1 ]

MP

mp-1154732

CaSi4WO10

data_[Ca4Si16W4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/ncc] _cell_length_a [7.5995] _cell_length_b [7.5995] _cell_length_c [15.5279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [130] _chemical_formula_structural [CaSi4WO10] _chemical_formula_sum '[Ca4 Si16 W4 O40]' _cell_volume [896.7736] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Si Si1 16 0.1617 0.2519 0.6503 1 W W2 4 0.0000 0.5000 0.4178 1 O O3 16 0.0518 0.2559 0.1323 1 O O4 16 0.1096 0.2352 0.9177 1 O O5 8 0.1988 0.1988 0.7500 1 ]

ALEX_SCAN

agm002920084

Mg2IrF2

data_[Mg4Ir2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0872] _cell_length_b [4.0872] _cell_length_c [8.4413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2IrF2] _chemical_formula_sum '[Mg4 Ir2 F4]' _cell_volume [141.0131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Ir Ir1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.3224 1 ]

ALEX_PBE

agm004616410

Pr3Nd(ErTe3)2

data_[Pr6Nd2Er4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5248] _cell_length_b [4.4037] _cell_length_c [9.0203] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3Nd(ErTe3)2] _chemical_formula_sum '[Pr6 Nd2 Er4 Te12]' _cell_volume [751.5373] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1604 0.0000 0.8310 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Er Er3 4 0.1648 0.0000 0.3292 1 Te Te4 4 0.0064 0.0000 0.2517 1 Te Te5 4 0.1692 0.5000 0.0957 1 Te Te6 4 0.1717 0.5000 0.5730 1 ]

ALEX_PBE

agm004137179

CrFe2Cl

data_[Cr2Fe4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8255] _cell_length_b [8.0514] _cell_length_c [2.7118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CrFe2Cl] _chemical_formula_sum '[Cr2 Fe4 Cl2]' _cell_volume [105.3578] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.2500 0.2500 0.0000 1 Cl Cl2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm006084145

LiCa5Cd6

data_[Li2Ca10Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3277] _cell_length_b [7.5860] _cell_length_c [15.9782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiCa5Cd6] _chemical_formula_sum '[Li2 Ca10 Cd12]' _cell_volume [645.7671] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.3380 1 Ca Ca2 4 0.0000 0.5000 0.3210 1 Ca Ca3 2 0.0000 0.5000 0.0000 1 Cd Cd4 8 0.0000 0.2288 0.1556 1 Cd Cd5 4 0.0000 0.2843 0.5000 1 ]

ALEX_PBE

agm004996267

UTlTe2Pd

data_[U2Tl2Te4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.2098] _cell_length_b [4.7020] _cell_length_c [7.5110] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7250] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [UTlTe2Pd] _chemical_formula_sum '[U2 Tl2 Te4 Pd2]' _cell_volume [320.5840] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.5000 0.4998 0.2500 1 Tl Tl1 2 0.0000 0.2154 0.7500 1 Te Te2 4 0.2469 0.2756 0.4479 1 Pd Pd3 2 0.5000 0.0000 0.0000 1 ]

ALEX_PBE

agm003080927

BaVH

data_[Ba4V4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1373] _cell_length_b [7.1373] _cell_length_c [7.1373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaVH] _chemical_formula_sum '[Ba4 V4 H4]' _cell_volume [363.5810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 H H2 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004450935

ZrRu

data_[Zr6Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.2245] _cell_length_b [7.2245] _cell_length_c [7.2245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [ZrRu] _chemical_formula_sum '[Zr6 Ru6]' _cell_volume [377.0728] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.5000 0.2500 1 Ru Ru1 6 0.0000 0.2500 0.5000 1 ]

ALEX_PBE

agm003597813

SmSbH

data_[Sm4Sb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2958] _cell_length_b [4.2958] _cell_length_c [14.3954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmSbH] _chemical_formula_sum '[Sm4 Sb4 H4]' _cell_volume [265.6496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.1665 1 Sb Sb1 4 0.0000 0.5000 0.0000 1 H H2 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm003497701

Sm(ZnAu3)2

data_[Sm8Zn16Au48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.8043] _cell_length_b [11.8043] _cell_length_c [11.8043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm(ZnAu3)2] _chemical_formula_sum '[Sm8 Zn16 Au48]' _cell_volume [1644.8151] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Zn Zn1 16 0.1250 0.1250 0.6250 1 Au Au2 48 0.0000 0.0000 0.2489 1 ]

ALEX_PBE

agm005489214

RuAu3

data_[Ru4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2127] _cell_length_b [4.2127] _cell_length_c [15.5867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [RuAu3] _chemical_formula_sum '[Ru4 Au12]' _cell_volume [276.6101] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 4 0.0000 0.0000 0.3740 1 Au Au1 4 0.0000 0.0000 0.1251 1 Au Au2 4 0.0000 0.5000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm002797984

YBI2

data_[Y4B4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0844] _cell_length_b [5.0844] _cell_length_c [19.3847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YBI2] _chemical_formula_sum '[Y4 B4 I8]' _cell_volume [501.1134] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 I I2 8 0.2401 0.2500 0.6250 1 ]

ALEX_PBE

agm001842437

CePuIn

data_[Ce2Pu2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8842] _cell_length_b [3.8842] _cell_length_c [10.3952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CePuIn] _chemical_formula_sum '[Ce2 Pu2 In2]' _cell_volume [156.8313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.6036 1 Pu Pu1 2 0.0000 0.0000 0.9616 1 In In2 2 0.0000 0.0000 0.2848 1 ]

ALEX_PBE

agm003318047

Ce7(BiRu)2

data_[Ce14Bi4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.3490] _cell_length_b [11.3860] _cell_length_c [6.7762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce7(BiRu)2] _chemical_formula_sum '[Ce14 Bi4 Ru4]' _cell_volume [644.1523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2500 0.2500 0.2639 1 Ce Ce1 4 0.0000 0.0000 0.1992 1 Ce Ce2 2 0.0000 0.5000 0.0000 1 Bi Bi3 4 0.1950 0.5000 0.5000 1 Ru Ru4 4 0.0000 0.2414 0.0000 1 ]

ALEX_PBE

agm005077785

TaCuTcO6

data_[Ta2Cu2Tc2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1207] _cell_length_b [5.1207] _cell_length_c [9.0522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TaCuTcO6] _chemical_formula_sum '[Ta2 Cu2 Tc2 O12]' _cell_volume [205.5603] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3333 0.6667 0.7500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0049 0.3511 0.1312 1 ]

ALEX_PBE

agm004913396

LaTb2US8

data_[La1Tb2U1S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.9967] _cell_length_b [8.4784] _cell_length_c [6.1789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaTb2US8] _chemical_formula_sum '[La1 Tb2 U1 S8]' _cell_volume [314.1288] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.5000 0.2415 0.5000 1 La La1 1 0.0000 0.5000 0.0000 1 U U2 1 0.0000 0.0000 0.0000 1 S S3 4 0.2479 0.2259 0.8737 1 S S4 2 0.2243 0.5000 0.4400 1 S S5 2 0.2429 0.0000 0.3465 1 ]

ALEX_PBE

agm003769745

La6DyEr

data_[La6Dy1Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.8624] _cell_length_b [6.8624] _cell_length_c [6.8768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [La6DyEr] _chemical_formula_sum '[La6 Dy1 Er1]' _cell_volume [280.4619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.4358 0.2484 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Er Er2 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002230641

Mn2Hg2O7

data_[Mn4Hg4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3419] _cell_length_b [9.2465] _cell_length_c [5.0302] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0339] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2Hg2O7] _chemical_formula_sum '[Mn4 Hg4 O14]' _cell_volume [331.2904] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2204 0.0000 0.4085 1 Hg Hg1 4 0.0000 0.3034 0.0000 1 O O2 8 0.2336 0.1541 0.2208 1 O O3 4 0.1088 0.5000 0.2850 1 O O4 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002862433

NaCa2Sn

data_[Na4Ca8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0233] _cell_length_b [5.0233] _cell_length_c [22.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaCa2Sn] _chemical_formula_sum '[Na4 Ca8 Sn4]' _cell_volume [562.3312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Ca Ca1 8 0.2305 0.2500 0.1250 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002491013

Be3GeH

data_[Be3Ge1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5658] _cell_length_b [3.5658] _cell_length_c [3.5658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3GeH] _chemical_formula_sum '[Be3 Ge1 H1]' _cell_volume [45.3401] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 H H2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm004922120

Ac2CoGePd6

data_[Ac4Co2Ge2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1345] _cell_length_b [5.5732] _cell_length_c [8.4128] _cell_angle_alpha [90.0000] _cell_angle_beta [132.7316] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2CoGePd6] _chemical_formula_sum '[Ac4 Co2 Ge2 Pd12]' _cell_volume [417.9086] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2402 0.5000 0.2055 1 Co Co1 2 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.5000 1 Pd Pd3 8 0.0010 0.2471 0.2548 1 Pd Pd4 4 0.2484 0.0000 0.3903 1 ]

ALEX_PBE

agm003479781

Ac2TbAu5

data_[Ac4Tb2Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3207] _cell_length_b [5.3207] _cell_length_c [14.4641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2TbAu5] _chemical_formula_sum '[Ac4 Tb2 Au10]' _cell_volume [409.4748] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2766 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Au Au2 8 0.0000 0.5000 0.1078 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001015674

AcZnRu

data_[Ac4Zn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9817] _cell_length_b [4.5029] _cell_length_c [5.5196] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3536] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcZnRu] _chemical_formula_sum '[Ac4 Zn4 Ru4]' _cell_volume [289.7463] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1177 0.0000 0.3157 1 Zn Zn1 4 0.0982 0.5000 0.7743 1 Ru Ru2 4 0.2066 0.0000 0.8860 1 ]

ALEX_PBE

agm002114163

MnGaBRuSe

data_[Mn1Ga1B1Ru1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9268] _cell_length_b [2.9580] _cell_length_c [8.9164] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MnGaBRuSe] _chemical_formula_sum '[Mn1 Ga1 B1 Ru1 Se1]' _cell_volume [77.1707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5170 0.5000 0.1029 1 Ga Ga1 1 0.5559 0.0000 0.5904 1 B B2 1 0.5377 0.5000 0.3787 1 Ru Ru3 1 0.0328 0.0000 0.3165 1 Se Se4 1 0.0052 0.0000 0.9590 1 ]

MP

mp-1196448

VS2NO9

data_[V4S8N4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0536] _cell_length_b [9.1578] _cell_length_c [17.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [VS2NO9] _chemical_formula_sum '[V4 S8 N4 O36]' _cell_volume [806.6395] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.2425 0.8476 0.8052 1 S S1 4 0.2289 0.6149 0.0771 1 S S2 4 0.2493 0.2466 0.8010 1 N N3 4 0.2448 0.9002 0.5490 1 O O4 4 0.0002 0.3331 0.7786 1 O O5 4 0.0197 0.0662 0.3806 1 O O6 4 0.0307 0.6574 0.2668 1 O O7 4 0.0509 0.4260 0.6328 1 O O8 4 0.2259 0.7702 0.0606 1 O O9 4 0.2330 0.7515 0.3833 1 O O10 4 0.2421 0.6837 0.8346 1 O O11 4 0.2481 0.4770 0.5088 1 O O12 4 0.2496 0.1041 0.7636 1 ]

ALEX_PBE

agm004893759

Li2AcGaF8

data_[Li2Ac1Ga1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.3825] _cell_length_b [4.9517] _cell_length_c [7.3778] _cell_angle_alpha [97.2741] _cell_angle_beta [91.5718] _cell_angle_gamma [91.7670] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2AcGaF8] _chemical_formula_sum '[Li2 Ac1 Ga1 F8]' _cell_volume [158.6611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.4692 0.5347 0.1827 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 F F3 2 0.1593 0.2105 0.8180 1 F F4 2 0.1730 0.2283 0.2219 1 F F5 2 0.3187 0.7473 0.9866 1 F F6 2 0.4435 0.7338 0.4305 1 ]

ALEX_PBE

agm004919662

LiIn4BiS8

data_[Li3In12Bi3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.8053] _cell_length_b [7.8053] _cell_length_c [19.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiIn4BiS8] _chemical_formula_sum '[Li3 In12 Bi3 S24]' _cell_volume [1016.5894] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.6256 1 In In1 9 0.0172 0.5086 0.5013 1 In In2 3 0.0000 0.0000 0.3760 1 Bi Bi3 3 0.0000 0.0000 0.9936 1 S S4 9 0.0135 0.5067 0.7579 1 S S5 9 0.1704 0.3409 0.5764 1 S S6 3 0.0000 0.0000 0.2414 1 S S7 3 0.0000 0.0000 0.7563 1 ]

OQMD

542638

Re2NiMo

data_[Re8Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0982] _cell_length_b [6.0982] _cell_length_c [6.0982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re2NiMo] _chemical_formula_sum '[Re8 Ni4 Mo4]' _cell_volume [226.7835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm003479306

Nd2YMg5

data_[Nd4Y2Mg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2505] _cell_length_b [5.2505] _cell_length_c [15.7812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2YMg5] _chemical_formula_sum '[Nd4 Y2 Mg10]' _cell_volume [435.0486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.2593 1 Y Y1 2 0.0000 0.0000 0.0000 1 Mg Mg2 8 0.0000 0.5000 0.1150 1 Mg Mg3 2 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm006047353

Tl4Hg6Te

data_[Tl16Hg24Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.9190] _cell_length_b [12.1355] _cell_length_c [12.5843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tl4Hg6Te] _chemical_formula_sum '[Tl16 Hg24 Te4]' _cell_volume [1362.0778] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2002 0.1076 0.2792 1 Tl Tl1 4 0.0000 0.1393 0.7652 1 Tl Tl2 4 0.0000 0.3937 0.3457 1 Hg Hg3 8 0.1826 0.0780 0.0006 1 Hg Hg4 8 0.1937 0.3320 0.1304 1 Hg Hg5 4 0.0000 0.1737 0.4986 1 Hg Hg6 4 0.0000 0.4204 0.6242 1 Te Te7 4 0.0000 0.3463 0.9191 1 ]

ALEX_PBE

agm003942006

TlAuCl2

data_[Tl1Au1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.0028] _cell_length_b [3.9293] _cell_length_c [7.1577] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlAuCl2] _chemical_formula_sum '[Tl1 Au1 Cl2]' _cell_volume [112.3142] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.5000 0.5000 1 Au Au1 1 0.5000 0.5000 0.0000 1 Cl Cl2 2 0.4627 0.0000 0.2412 1 ]

OQMD

1610974

TmScCu2(SeO)2

data_[Tm1Sc1Cu2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7493] _cell_length_b [3.7493] _cell_length_c [8.6988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TmScCu2(SeO)2] _chemical_formula_sum '[Tm1 Sc1 Cu2 Se2 O2]' _cell_volume [122.2833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.8740 1 Sc Sc1 1 0.0000 0.0000 0.1163 1 Cu Cu2 2 0.0000 0.5000 0.4982 1 Se Se3 1 0.0000 0.0000 0.6909 1 Se Se4 1 0.5000 0.5000 0.3103 1 O O5 2 0.0000 0.5000 0.0060 1 ]

ALEX_PBE

agm005402600

Ce(ReSi)3

data_[Ce2Re6Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.6357] _cell_length_b [6.6357] _cell_length_c [6.6357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ce(ReSi)3] _chemical_formula_sum '[Ce2 Re6 Si6]' _cell_volume [292.1881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 6 0.0000 0.2500 0.5000 1 Re Re2 6 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm004611177

K3Ac2PrS6

data_[K6Ac4Pr2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4632] _cell_length_b [4.3666] _cell_length_c [8.9695] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3402] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Ac2PrS6] _chemical_formula_sum '[K6 Ac4 Pr2 S12]' _cell_volume [735.1303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1658 0.0000 0.8330 1 K K1 2 0.0000 0.5000 0.5000 1 Ac Ac2 4 0.1653 0.0000 0.3298 1 Pr Pr3 2 0.0000 0.5000 0.0000 1 S S4 4 0.0062 0.0000 0.2200 1 S S5 4 0.1545 0.5000 0.0966 1 S S6 4 0.1741 0.5000 0.5636 1 ]

ALEX_PBE

agm004397823

CaRe2Os

data_[Ca1Re2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8100] _cell_length_b [3.7535] _cell_length_c [6.9079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaRe2Os] _chemical_formula_sum '[Ca1 Re2 Os1]' _cell_volume [72.8599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5046 1 Re Re1 1 0.0000 0.0000 0.9944 1 Re Re2 1 0.5000 0.5000 0.1904 1 Os Os3 1 0.5000 0.5000 0.8105 1 ]

ALEX_PBE

agm004269272

MgSb2Pb

data_[Mg3Sb6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4385] _cell_length_b [3.4385] _cell_length_c [32.0795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgSb2Pb] _chemical_formula_sum '[Mg3 Sb6 Pb3]' _cell_volume [328.4660] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.5000 1 Sb Sb1 6 0.0000 0.0000 0.2384 1 Pb Pb2 3 -0.0000 -0.0000 0.0000 1 ]

ALEX_PBE

agm001413940

NdScS

data_[Nd1Sc1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7448] _cell_length_b [3.7448] _cell_length_c [6.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NdScS] _chemical_formula_sum '[Nd1 Sc1 S1]' _cell_volume [75.7785] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.3333 0.6667 0.3959 1 Sc Sc1 1 0.0000 0.0000 0.9129 1 S S2 1 0.6667 0.3333 0.6912 1 ]

ALEX_PBE

agm003006776

K2InP2

data_[K4In2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3079] _cell_length_b [7.3079] _cell_length_c [5.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2InP2] _chemical_formula_sum '[K4 In2 P4]' _cell_volume [279.6544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1801 0.6801 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1051 0.3949 0.0000 1 ]

ALEX_PBE

agm003551512

SmY4Ho3

data_[Sm2Y8Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.2862] _cell_length_b [7.2922] _cell_length_c [6.3003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [SmY4Ho3] _chemical_formula_sum '[Sm2 Y8 Ho6]' _cell_volume [518.5213] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.6239 0.6497 1 Y Y1 4 0.2488 0.1259 0.9827 1 Y Y2 2 0.0000 0.1261 0.6454 1 Y Y3 2 0.0000 0.8738 0.1468 1 Ho Ho4 4 0.2498 0.3760 0.4796 1 Ho Ho5 2 0.0000 0.3762 0.1488 1 ]

ALEX_PBE

agm003409481

Ti2Pd3Au

data_[Ti8Pd12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8359] _cell_length_b [4.6562] _cell_length_c [7.5261] _cell_angle_alpha [90.0000] _cell_angle_beta [120.4174] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti2Pd3Au] _chemical_formula_sum '[Ti8 Pd12 Au4]' _cell_volume [387.8955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0273 0.5000 0.2066 1 Ti Ti1 4 0.2018 0.0000 0.5684 1 Pd Pd2 4 0.0378 0.0000 0.7059 1 Pd Pd3 4 0.1237 0.5000 0.5973 1 Pd Pd4 4 0.2004 0.5000 0.0297 1 Au Au5 4 0.1289 0.0000 0.1494 1 ]

ALEX_PBE

agm002551107

NbAgTe3

data_[Nb1Ag1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2854] _cell_length_b [5.2854] _cell_length_c [5.2854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbAgTe3] _chemical_formula_sum '[Nb1 Ag1 Te3]' _cell_volume [147.6505] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]

MP

mp-1036357

CaMg14NbO16

data_[Ca1Mg14Nb1O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3672] _cell_length_b [8.6370] _cell_length_c [8.7220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaMg14NbO16] _chemical_formula_sum '[Ca1 Mg14 Nb1 O16]' _cell_volume [328.9902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.2549 0.2508 1 Mg Mg2 2 0.5000 0.0000 0.2504 1 Mg Mg3 2 0.5000 0.2542 0.5000 1 Mg Mg4 2 0.5000 0.2557 0.0000 1 Mg Mg5 2 0.5000 0.5000 0.2500 1 Mg Mg6 1 0.0000 0.5000 0.0000 1 Mg Mg7 1 0.0000 0.5000 0.5000 1 Nb Nb8 1 0.0000 0.0000 0.5000 1 O O9 4 0.5000 0.2488 0.2503 1 O O10 2 0.0000 0.0000 0.2506 1 O O11 2 0.0000 0.2630 0.5000 1 O O12 2 0.0000 0.2645 0.0000 1 O O13 2 0.0000 0.5000 0.2510 1 O O14 1 0.5000 0.0000 0.0000 1 O O15 1 0.5000 0.0000 0.5000 1 O O16 1 0.5000 0.5000 0.0000 1 O O17 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm003645775

CeHo5Zn4

data_[Ce1Ho5Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5390] _cell_length_b [3.5390] _cell_length_c [19.1423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeHo5Zn4] _chemical_formula_sum '[Ce1 Ho5 Zn4]' _cell_volume [239.7533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.5000 0.5000 0.1291 1 Ho Ho2 2 0.5000 0.5000 0.3146 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Zn Zn4 2 0.0000 0.0000 0.2209 1 Zn Zn5 2 0.0000 0.0000 0.4064 1 ]

ALEX_PBE

agm001919255

LiHoAsRh

data_[Li4Ho4As4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4173] _cell_length_b [6.4173] _cell_length_c [6.4173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHoAsRh] _chemical_formula_sum '[Li4 Ho4 As4 Rh4]' _cell_volume [264.2764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005006930

LaAlGaGe2

data_[La4Al4Ga4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7145] _cell_length_b [4.5832] _cell_length_c [8.8191] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8334] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaAlGaGe2] _chemical_formula_sum '[La4 Al4 Ga4 Ge8]' _cell_volume [469.0803] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1577 0.5000 0.7084 1 Al Al1 4 0.0568 0.0000 0.2510 1 Ga Ga2 4 0.1547 0.5000 0.0804 1 Ge Ge3 4 0.1217 0.0000 0.9540 1 Ge Ge4 4 0.1292 0.5000 0.3594 1 ]

OQMD

1670547

DyHo2Al3Si2Rh

data_[Dy2Ho4Al6Si4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2222] _cell_length_b [11.9155] _cell_length_c [6.8787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyHo2Al3Si2Rh] _chemical_formula_sum '[Dy2 Ho4 Al6 Si4 Rh2]' _cell_volume [346.0654] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5848 1 Ho Ho1 4 0.0000 0.2075 0.2075 1 Al Al2 4 0.5000 0.1170 0.8830 1 Al Al3 2 0.5000 0.0000 0.2340 1 Si Si4 4 0.5000 0.1668 0.5000 1 Rh Rh5 2 0.0000 0.0000 0.0002 1 ]