c-bone/lematerial_clean · Datasets at Hugging Face

Database stringlengths 6 13	Reduced Formula stringlengths 1 23	CIF stringlengths 760 15.5k
agm001384684	HfIrMnNb	data_[Hf4Mn4Nb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3731] _cell_length_b [6.3731] _cell_length_c [6.3731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfMnNbIr] _chemical_formula_sum '[Hf4 Mn4 Nb4 Ir4]' _cell_volume [258.8488] _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 [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm003096815	LiTiTl	data_[Li4Ti4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6361] _cell_length_b [3.0551] _cell_length_c [8.8380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiTiTl] _chemical_formula_sum '[Li4 Ti4 Tl4]' _cell_volume [233.1843] _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 0.1264 0.7500 0.5837 1 Ti Ti1 4 0.1010 0.7500 0.9193 1 Tl Tl2 4 0.1399 0.7500 0.2607 1 ]
agm005440919	CoTa2	data_[Ta8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4640] _cell_length_b [12.5278] _cell_length_c [4.3323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ta2Co] _chemical_formula_sum '[Ta8 Co4]' _cell_volume [188.0084] _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 [ Ta Ta0 4 0.0000 0.2572 0.2500 1 Ta Ta1 4 0.0000 0.4256 0.7500 1 Co Co2 4 0.0000 0.0767 0.7500 1 ]
agm004473562	Cl6Cs2InO	data_[Cs8In4Cl24O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5344] _cell_length_b [10.5344] _cell_length_c [10.5344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2InCl6O] _chemical_formula_sum '[Cs8 In4 Cl24 O4]' _cell_volume [1169.0379] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2422 1 O O3 4 0.0000 0.0000 0.5000 1 ]
agm2000088677	AuFSe	data_[Au6Se6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.6635] _cell_length_b [10.7509] _cell_length_c [19.3780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AuSeF] _chemical_formula_sum '[Au6 Se6 F6]' _cell_volume [1596.5448] _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 [ Au Au0 4 0.2957 0.1372 0.5574 1 Au Au1 2 0.0899 0.5000 0.5170 1 Se Se2 4 0.4548 0.2600 0.4771 1 Se Se3 2 0.3973 0.5000 0.4874 1 F F4 4 0.3312 0.2202 0.4002 1 F F5 2 0.1864 0.0000 0.6261 1 ]
agm002202026	C2TiV	data_[Ti2V2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0125] _cell_length_b [3.0125] _cell_length_c [9.7444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TiVC2] _chemical_formula_sum '[Ti2 V2 C4]' _cell_volume [76.5839] _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 [ Ti Ti0 2 0.0000 0.0000 0.0000 1 V V1 2 0.3333 0.6667 0.2500 1 C C2 4 0.3333 0.6667 0.6298 1 ]
agm002136917	B2Co	data_[Co1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.0003] _cell_length_b [3.0003] _cell_length_c [2.8313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CoB2] _chemical_formula_sum '[Co1 B2]' _cell_volume [22.0722] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.5000 1 ]
mp-1009646	NRe	data_[Re1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.7892] _cell_length_b [2.7892] _cell_length_c [3.0337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ReN] _chemical_formula_sum '[Re1 N1]' _cell_volume [20.4393] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 N N1 1 0.6667 0.3333 0.5000 1 ]
agm005018239	PrRuScSi2	data_[Pr2Sc2Si4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0960] _cell_length_b [4.0960] _cell_length_c [11.4073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PrScSi2Ru] _chemical_formula_sum '[Pr2 Sc2 Si4 Ru2]' _cell_volume [191.3799] _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 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3939 1 Ru Ru3 2 0.0000 0.5000 0.7500 1 ]
agm004012431	PbSrTa2	data_[Sr3Ta6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1960] _cell_length_b [3.1960] _cell_length_c [32.2599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrTa2Pb] _chemical_formula_sum '[Sr3 Ta6 Pb3]' _cell_volume [285.3683] _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 [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 Ta Ta1 6 0.0000 0.0000 0.2571 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]
agm005072019	CsF6LiNb	data_[Cs1Li1Nb1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5787] _cell_length_b [5.5787] _cell_length_c [6.4192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsLiNbF6] _chemical_formula_sum '[Cs1 Li1 Nb1 F6]' _cell_volume [173.0131] _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 [ Cs Cs0 1 0.3333 0.6667 0.0000 1 Li Li1 1 0.6667 0.3333 0.5000 1 Nb Nb2 1 0.0000 0.0000 0.5000 1 F F3 6 0.3256 0.0503 0.6715 1 ]
agm004017084	NiPtTc2	data_[Tc4Ni2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7215] _cell_length_b [3.7215] _cell_length_c [8.0242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tc2NiPt] _chemical_formula_sum '[Tc4 Ni2 Pt2]' _cell_volume [111.1296] _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 [ Tc Tc0 4 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
oqmd-6686301	Cl2Cs2F2Pd	data_[Cs2Pd1Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1458] _cell_length_b [6.8306] _cell_length_c [6.8362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cs2Pd(ClF)2] _chemical_formula_sum '[Cs2 Pd1 Cl2 F2]' _cell_volume [193.5886] _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 [ Cs Cs0 1 0.5000 0.0000 0.4557 1 Cs Cs1 1 0.5000 0.5000 0.0914 1 Pd Pd2 1 0.0000 0.0000 0.9956 1 Cl Cl3 2 0.0000 0.2441 0.7674 1 F F4 2 0.0000 0.2073 0.2112 1 ]
agm004189900	Co2PtY	data_[Y2Co4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7190] _cell_length_b [4.2476] _cell_length_c [8.1746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YCo2Pt] _chemical_formula_sum '[Y2 Co4 Pt2]' _cell_volume [129.1319] _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 2 0.0000 0.5000 0.7391 1 Co Co1 2 0.0000 0.0000 0.9760 1 Co Co2 2 0.0000 0.5000 0.2790 1 Pt Pt3 2 0.0000 0.0000 0.5059 1 ]
oqmd-6123187	CeNiPRhSb	data_[Ce2Ni2Sb2P2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2480] _cell_length_b [4.2480] _cell_length_c [10.2398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeNiSbPRh] _chemical_formula_sum '[Ce2 Ni2 Sb2 P2 Rh2]' _cell_volume [184.7793] _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 0.5000 0.2328 1 Ni Ni1 2 0.0000 0.5000 0.6518 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 P P3 2 0.0000 0.5000 0.8698 1 Rh Rh4 2 0.0000 0.0000 0.0000 1 ]
agm005619450	LiNa2Tl	data_[Na8Li4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0978] _cell_length_b [5.0978] _cell_length_c [16.1282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2LiTl] _chemical_formula_sum '[Na8 Li4 Tl4]' _cell_volume [419.1380] _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 0.1449 1 Na Na1 4 0.0000 0.5000 0.0000 1 Li Li2 4 0.0000 0.5000 0.2500 1 Tl Tl3 4 0.0000 0.0000 0.3539 1 ]
agm004067030	Cd2CrZr	data_[Zr2Cr2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2200] _cell_length_b [4.2200] _cell_length_c [8.7996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrCrCd2] _chemical_formula_sum '[Zr2 Cr2 Cd4]' _cell_volume [156.7038] _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 [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.5000 0.2500 1 ]
oqmd-9813258	Ag7Bi	data_[Ag14Bi2] 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 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.9918] _cell_length_b [2.9918] _cell_length_c [40.8849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ag7Bi] _chemical_formula_sum '[Ag14 Bi2]' _cell_volume [365.9663] _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 [ Ag Ag0 2 0.0000 0.5000 0.1814 1 Ag Ag1 2 0.0000 0.5000 0.2795 1 Ag Ag2 2 0.0000 0.5000 0.3769 1 Ag Ag3 2 0.0000 0.5000 0.4753 1 Ag Ag4 2 0.0000 0.5000 0.5739 1 Ag Ag5 2 0.0000 0.5000 0.6720 1 Ag Ag6 2 0.0000 0.5000 0.7693 1 Bi Bi7 2 0.0000 0.5000 0.8785 1 ]
agm004093781	CoPbTl2	data_[Tl4Co2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.4907] _cell_length_b [5.1428] _cell_length_c [11.9216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tl2CoPb] _chemical_formula_sum '[Tl4 Co2 Pb2]' _cell_volume [214.0180] _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 [ Tl Tl0 2 0.0000 0.0000 0.0008 1 Tl Tl1 2 0.5000 0.0000 0.3312 1 Co Co2 2 0.0000 0.0000 0.5013 1 Pb Pb3 2 0.5000 0.0000 0.6670 1 ]
oqmd-5493556	CeCsCuSe3	data_[Cs4Ce4Cu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0150] _cell_length_b [4.4761] _cell_length_c [9.4258] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2152] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsCeCuSe3] _chemical_formula_sum '[Cs4 Ce4 Cu4 Se12]' _cell_volume [797.5523] _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 [ Cs Cs0 4 0.1233 0.0000 0.8883 1 Ce Ce1 4 0.1580 0.0000 0.4146 1 Cu Cu2 4 0.0329 0.5000 0.3930 1 Se Se3 4 0.1080 0.5000 0.2081 1 Se Se4 4 0.1903 0.5000 0.6245 1 Se Se5 2 0.0000 0.0000 0.5000 1 Se Se6 2 0.0000 0.5000 0.0000 1 ]
agm003610390	CoYZr	data_[Y2Zr2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4443] _cell_length_b [4.2898] _cell_length_c [5.8193] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [YZrCo] _chemical_formula_sum '[Y2 Zr2 Co2]' _cell_volume [131.7071] _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 2 0.4268 0.7500 0.7236 1 Zr Zr1 2 0.0371 0.7500 0.1869 1 Co Co2 2 0.1192 0.2500 0.4260 1 ]
agm004395907	Mn2NiRe	data_[Mn4Re2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4536] _cell_length_b [2.5937] _cell_length_c [4.4726] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2ReNi] _chemical_formula_sum '[Mn4 Re2 Ni2]' _cell_volume [96.7876] _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 0.2466 0.0000 0.2342 1 Re Re1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 ]
agm004578387	Au2PaRb2S6	data_[Rb4Pa2Au4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4507] _cell_length_b [6.5553] _cell_length_c [8.5465] _cell_angle_alpha [90.0000] _cell_angle_beta [118.6995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Pa(AuS3)2] _chemical_formula_sum '[Rb4 Pa2 Au4 S12]' _cell_volume [660.9960] _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 [ Rb Rb0 4 0.1999 0.5000 0.1821 1 Pa Pa1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.0937 0.0000 0.3097 1 S S3 8 0.0519 0.2458 0.7726 1 S S4 4 0.2157 0.5000 0.6011 1 ]
agm003424986	Co2HoTi3	data_[Ho4Ti12Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5464] _cell_length_b [4.3246] _cell_length_c [7.3452] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8119] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoTi3Co2] _chemical_formula_sum '[Ho4 Ti12 Co8]' _cell_volume [408.6935] _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 [ Ho Ho0 4 0.1485 0.0000 0.0610 1 Ti Ti1 4 0.0546 0.0000 0.3853 1 Ti Ti2 4 0.0950 0.5000 0.6817 1 Ti Ti3 4 0.1930 0.5000 0.4173 1 Co Co4 4 0.0199 0.5000 0.1697 1 Co Co5 4 0.1895 0.0000 0.7241 1 ]
agm004911771	BaF8InK2	data_[K2Ba1In1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.6204] _cell_length_b [7.9852] _cell_length_c [6.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6143] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2BaInF8] _chemical_formula_sum '[K2 Ba1 In1 F8]' _cell_volume [221.4266] _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 0.5000 0.2344 0.5000 1 Ba Ba1 1 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.0000 1 F F3 4 0.0435 0.2001 0.7730 1 F F4 2 0.4246 0.0000 0.1698 1 F F5 2 0.4973 0.5000 0.7653 1 ]
oqmd-3017313	FORu	data_[Ru2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2325] _cell_length_b [3.7814] _cell_length_c [5.5688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [RuOF] _chemical_formula_sum '[Ru2 O2 F2]' _cell_volume [68.0681] _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 [ Ru Ru0 2 0.0000 0.5000 0.1808 1 O O1 2 0.0000 0.0000 0.0503 1 F F2 2 0.0000 0.0000 0.5879 1 ]
agm006126185	CsN12O6	data_[Cs1N12O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4548] _cell_length_b [7.7039] _cell_length_c [8.4407] _cell_angle_alpha [70.9683] _cell_angle_beta [67.7762] _cell_angle_gamma [88.5155] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs(N2O)6] _chemical_formula_sum '[Cs1 N12 O6]' _cell_volume [365.0238] _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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 N N1 2 0.0822 0.5513 0.4858 1 N N2 2 0.1785 0.5036 0.9824 1 N N3 2 0.2289 0.0378 0.3004 1 N N4 2 0.3668 0.0832 0.3553 1 N N5 2 0.4279 0.5513 0.4883 1 N N6 2 0.4501 0.9810 0.2284 1 O O7 2 0.2410 0.4324 0.5220 1 O O8 2 0.2687 0.6619 0.9359 1 O O9 2 0.2739 0.3767 0.9357 1 ]
agm003831738	LiSc	data_[Li8Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0290] _cell_length_b [7.0290] _cell_length_c [7.0290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LiSc] _chemical_formula_sum '[Li8 Sc8]' _cell_volume [347.2827] _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 [ Li Li0 8 0.0000 0.0000 0.5000 1 Sc Sc1 8 0.0000 0.0000 0.0000 1 ]
agm001248052	Fe2NiPd	data_[Fe2Ni1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6926] _cell_length_b [3.6926] _cell_length_c [3.7294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Fe2NiPd] _chemical_formula_sum '[Fe2 Ni1 Pd1]' _cell_volume [50.8506] _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 [ Fe Fe0 2 0.0000 0.5000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 ]
agm003730310	OsTmZr3	data_[Tm4Zr12Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0580] _cell_length_b [7.8521] _cell_length_c [7.3127] _cell_angle_alpha [90.0000] _cell_angle_beta [129.3958] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmZr3Os] _chemical_formula_sum '[Tm4 Zr12 Os4]' _cell_volume [490.6776] _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 [ Tm Tm0 4 0.0463 0.0000 0.3071 1 Zr Zr1 8 0.1926 0.3046 0.7301 1 Zr Zr2 4 0.0736 0.5000 0.2723 1 Os Os3 4 0.2304 0.5000 0.0869 1 ]
agm002410827	B3FePb	data_[Fe1B3Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9979] _cell_length_b [3.9979] _cell_length_c [3.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeB3Pb] _chemical_formula_sum '[Fe1 B3 Pb1]' _cell_volume [63.8985] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 B B1 3 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm005487049	B5W2	data_[B15W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0911] _cell_length_b [3.0911] _cell_length_c [21.5880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [B5W2] _chemical_formula_sum '[B15 W6]' _cell_volume [178.6408] _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 [ B B0 6 0.0000 0.0000 0.1854 1 B B1 6 0.0000 0.0000 0.3310 1 B B2 3 -0.0000 -0.0000 0.5000 1 W W3 6 0.0000 0.0000 0.0763 1 ]
agm004364573	TcTlW2	data_[Tl1Tc1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3158] _cell_length_b [4.4887] _cell_length_c [4.5674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlTcW2] _chemical_formula_sum '[Tl1 Tc1 W2]' _cell_volume [67.9794] _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 Tc Tc1 1 0.5000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.0000 1 ]
agm003304847	Cd3Cl2S2	data_[Cd6S4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8743] _cell_length_b [3.9842] _cell_length_c [6.9873] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9094] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd3(SCl)2] _chemical_formula_sum '[Cd6 S4 Cl4]' _cell_volume [360.8107] _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 4 0.2444 0.0000 0.7324 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1476 0.0000 0.3176 1 Cl Cl3 4 0.1283 0.5000 0.8409 1 ]
agm001658437	LaNiPbSr2	data_[Sr2La1Ni1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7413] _cell_length_b [5.7413] _cell_length_c [5.2837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2LaNiPb] _chemical_formula_sum '[Sr2 La1 Ni1 Pb1]' _cell_volume [174.1652] _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 2 0.0000 0.5000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
agm004516399	Be3Pt4SnTh2	data_[Th2Be3Sn1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0758] _cell_length_b [4.0758] _cell_length_c [10.7218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Th2Be3SnPt4] _chemical_formula_sum '[Th2 Be3 Sn1 Pt4]' _cell_volume [178.1122] _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 [ Th Th0 2 0.0000 0.5000 0.7644 1 Be Be1 2 0.0000 0.5000 0.1128 1 Be Be2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3300 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm005543738	FeNi4	data_[Fe2Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3006] _cell_length_b [4.3006] _cell_length_c [7.0924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [FeNi4] _chemical_formula_sum '[Fe2 Ni8]' _cell_volume [131.1768] _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 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.3497 1 Ni Ni2 4 0.0000 0.5000 0.2500 1 ]
mp-1218205	Mg3O4Sr	data_[Sr1Mg3O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7920] _cell_length_b [2.7920] _cell_length_c [11.2583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMg3O4] _chemical_formula_sum '[Sr1 Mg3 O4]' _cell_volume [87.7591] _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 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.2604 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 O O3 2 0.5000 0.5000 0.1443 1 O O4 2 0.5000 0.5000 0.3803 1 ]
agm004536369	Li3NaSb4Sr2	data_[Na1Sr2Li3Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6185] _cell_length_b [4.6185] _cell_length_c [12.5652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [NaSr2Li3Sb4] _chemical_formula_sum '[Na1 Sr2 Li3 Sb4]' _cell_volume [268.0241] _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 [ Na Na0 1 0.5000 0.5000 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.7576 1 Li Li2 2 0.0000 0.5000 0.1332 1 Li Li3 1 0.0000 0.0000 0.5000 1 Sb Sb4 2 0.0000 0.5000 0.3441 1 Sb Sb5 1 0.0000 0.0000 0.0000 1 Sb Sb6 1 0.5000 0.5000 0.0000 1 ]
agm001286994	CeDyGeNi	data_[Ce4Dy4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0457] _cell_length_b [7.0457] _cell_length_c [7.0457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyNiGe] _chemical_formula_sum '[Ce4 Dy4 Ni4 Ge4]' _cell_volume [349.7600] _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 [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm003582395	Li3NiZn7	data_[Li6Zn14Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4359] _cell_length_b [8.8098] _cell_length_c [4.6741] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1708] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Zn7Ni] _chemical_formula_sum '[Li6 Zn14 Ni2]' _cell_volume [351.6565] _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 4 0.0000 0.2021 0.0000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Zn Zn2 8 0.1610 0.2568 0.6518 1 Zn Zn3 4 0.2315 0.0000 0.0347 1 Zn Zn4 2 0.0000 0.5000 0.0000 1 Ni Ni5 2 0.0000 0.5000 0.5000 1 ]
agm005477679	BaRuTl4	data_[Ba4Tl16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8983] _cell_length_b [8.8983] _cell_length_c [8.8983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaTl4Ru] _chemical_formula_sum '[Ba4 Tl16 Ru4]' _cell_volume [704.5563] _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 Tl Tl1 16 0.1262 0.1262 0.6262 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
oqmd-9369908	CoPrSi	data_[Pr2Co2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0318] _cell_length_b [4.0318] _cell_length_c [7.1037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrCoSi] _chemical_formula_sum '[Pr2 Co2 Si2]' _cell_volume [115.4727] _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 2 0.0000 0.5000 0.3161 1 Co Co1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.8338 1 ]
agm002288989	MnPdSr	data_[Sr3Mn3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3901] _cell_length_b [7.3901] _cell_length_c [4.4296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SrMnPd] _chemical_formula_sum '[Sr3 Mn3 Pd3]' _cell_volume [209.5048] _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 [ Sr Sr0 3 0.0000 0.5817 0.0000 1 Mn Mn1 3 0.0000 0.2240 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
agm005127408	CaHg2Tb	data_[Ca3Tb3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9300] _cell_length_b [3.9300] _cell_length_c [26.4640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaTbHg2] _chemical_formula_sum '[Ca3 Tb3 Hg6]' _cell_volume [353.9793] _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 0.3335 1 Tb Tb1 3 0.0000 0.0000 0.5000 1 Hg Hg2 3 0.0000 0.0000 0.7521 1 Hg Hg3 3 0.0000 0.0000 0.9145 1 ]
agm002979691	AsGe2Zr2	data_[Zr4Ge4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2178] _cell_length_b [7.2178] _cell_length_c [3.9075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2Ge2As] _chemical_formula_sum '[Zr4 Ge4 As2]' _cell_volume [203.5684] _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 [ Zr Zr0 4 0.1779 0.3221 0.0000 1 Ge Ge1 4 0.1225 0.6225 0.5000 1 As As2 2 0.0000 0.0000 0.0000 1 ]
agm002367696	Al5PuZn	data_[Pu1Al5Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3206] _cell_length_b [4.3206] _cell_length_c [6.7968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuAl5Zn] _chemical_formula_sum '[Pu1 Al5 Zn1]' _cell_volume [126.8816] _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 [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2844 1 Al Al2 1 0.5000 0.5000 0.0000 1 Zn Zn3 1 0.0000 0.0000 0.5000 1 ]
agm004638270	Hg2PaSe6Tl3	data_[Pa2Tl6Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0043] _cell_length_b [13.5680] _cell_length_c [7.9406] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaTl3(HgSe3)2] _chemical_formula_sum '[Pa2 Tl6 Hg4 Se12]' _cell_volume [736.6514] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.1753 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Hg Hg3 4 0.0000 0.3385 0.0000 1 Se Se4 8 0.2494 0.1488 0.1909 1 Se Se5 4 0.1853 0.0000 0.7365 1 ]
agm004124711	AlIr2Si	data_[Al2Si2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7198] _cell_length_b [6.6311] _cell_length_c [2.8688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlSiIr2] _chemical_formula_sum '[Al2 Si2 Ir4]' _cell_volume [108.8073] _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 [ Al Al0 2 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.0000 1 ]
agm001105149	CoH3Nd	data_[Nd1Co1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5968] _cell_length_b [3.5968] _cell_length_c [3.5968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdCoH3] _chemical_formula_sum '[Nd1 Co1 H3]' _cell_volume [46.5308] _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 0.5000 0.5000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
agm2000109344	As3Ni3Ti	data_[Ti2Ni6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [17.9215] _cell_length_b [5.9286] _cell_length_c [9.1802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [30] _chemical_formula_structural [Ti(NiAs)3] _chemical_formula_sum '[Ti2 Ni6 As6]' _cell_volume [975.3900] _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 [ Ti Ti0 2 0.5000 0.0000 0.9362 1 Ni Ni1 4 0.4499 0.6508 0.7179 1 Ni Ni2 2 0.5000 0.0000 0.6671 1 As As3 4 0.4185 0.2029 0.1299 1 As As4 2 0.5000 0.0000 0.4181 1 ]
agm001950793	AgEu2Pr	data_[Pr3Eu6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6816] _cell_length_b [3.6816] _cell_length_c [35.4917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrEu2Ag] _chemical_formula_sum '[Pr3 Eu6 Ag3]' _cell_volume [416.6114] _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 3 0.0000 0.0000 0.0000 1 Eu Eu1 6 0.0000 0.0000 0.0998 1 Ag Ag2 3 -0.0000 -0.0000 0.5000 1 ]
agm001996454	BeOPr2	data_[Pr6Be3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6782] _cell_length_b [3.6782] _cell_length_c [25.6076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2BeO] _chemical_formula_sum '[Pr6 Be3 O3]' _cell_volume [300.0314] _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 0.1139 1 Be Be1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
agm005588100	CaPd10Y	data_[Ca1Y1Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4949] _cell_length_b [5.3111] _cell_length_c [9.2077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaYPd10] _chemical_formula_sum '[Ca1 Y1 Pd10]' _cell_volume [219.8134] _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 Y Y1 1 0.0000 0.5000 0.5000 1 Pd Pd2 4 0.5000 0.2512 0.2525 1 Pd Pd3 2 0.0000 0.0000 0.3367 1 Pd Pd4 2 0.0000 0.5000 0.1707 1 Pd Pd5 1 0.5000 0.0000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]
agm004897000	InLiO8U2	data_[Li2U4In2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2600] _cell_length_b [5.2600] _cell_length_c [10.4839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiU2InO8] _chemical_formula_sum '[Li2 U4 In2 O16]' _cell_volume [290.0682] _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 U U1 2 0.0000 0.0000 0.5000 1 U U2 2 0.0000 0.5000 0.7500 1 In In3 2 0.0000 0.5000 0.2500 1 O O4 8 0.2156 0.2322 0.3516 1 O O5 8 0.2171 0.2823 0.6030 1 ]
oqmd-6578067	Au3CsOsSe4	data_[Cs1Os1Au3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.5457] _cell_length_b [6.5457] _cell_length_c [6.5457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [CsOsAu3Se4] _chemical_formula_sum '[Cs1 Os1 Au3 Se4]' _cell_volume [280.4621] _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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Au Au2 3 0.0000 0.5000 0.5000 1 Se Se3 4 0.2921 0.2921 0.2921 1 ]
agm005671638	ErP2Y	data_[Y4Er4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.6405] _cell_length_b [5.6405] _cell_length_c [11.2951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YErP2] _chemical_formula_sum '[Y4 Er4 P8]' _cell_volume [359.3508] _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 Er Er1 4 0.0000 0.0000 0.5000 1 P P2 8 0.0000 0.0000 0.2513 1 ]
oqmd-4127133	EuPd	data_[Eu4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4747] _cell_length_b [6.4747] _cell_length_c [6.4747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuPd] _chemical_formula_sum '[Eu4 Pd4]' _cell_volume [271.4360] _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 [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 ]
agm2000056898	Br3NaRb2	data_[Rb2Na1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8032] _cell_length_b [21.5641] _cell_length_c [4.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Rb2NaBr3] _chemical_formula_sum '[Rb2 Na1 Br3]' _cell_volume [497.5505] _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 0.3478 0.3142 1 Na Na1 1 0.5000 0.5000 0.7535 1 Br Br2 2 0.5000 0.3573 0.8161 1 Br Br3 1 0.0000 0.5000 0.3782 1 ]
agm005977773	Al3DyZr5	data_[Dy2Zr10Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.5801] _cell_length_b [8.5801] _cell_length_c [6.0192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [DyZr5Al3] _chemical_formula_sum '[Dy2 Zr10 Al6]' _cell_volume [383.7594] _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 0.0000 1 Zr Zr1 6 0.0000 0.3360 0.2500 1 Zr Zr2 4 0.3333 0.6667 0.0000 1 Al Al3 6 0.0000 0.3386 0.7500 1 ]
agm005899648	Ho2Pb9Th	data_[Ho2Th1Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8887] _cell_length_b [4.8887] _cell_length_c [14.6326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho2ThPb9] _chemical_formula_sum '[Ho2 Th1 Pb9]' _cell_volume [349.7092] _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 [ Ho Ho0 2 0.0000 0.0000 0.3278 1 Th Th1 1 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.1690 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.3354 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]
agm004816791	LiPb2Te4Y	data_[Li1Y1Te4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7227] _cell_length_b [4.4893] _cell_length_c [7.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiY(Te2Pb)2] _chemical_formula_sum '[Li1 Y1 Te4 Pb2]' _cell_volume [257.2880] _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 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.2464 0.5000 0.2304 1 Te Te3 2 0.2565 0.0000 0.7708 1 Pb Pb4 1 0.0000 0.5000 0.5000 1 Pb Pb5 1 0.5000 0.0000 0.5000 1 ]
oqmd-2904432	OsPtTc	data_[Tc4Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9411] _cell_length_b [5.9411] _cell_length_c [5.9411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcOsPt] _chemical_formula_sum '[Tc4 Os4 Pt4]' _cell_volume [209.6968] _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 [ Tc Tc0 4 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 ]
agm001140555	AuPdTh2	data_[Th2Pd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6534] _cell_length_b [3.6534] _cell_length_c [7.4348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th2PdAu] _chemical_formula_sum '[Th2 Pd1 Au1]' _cell_volume [99.2341] _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 [ Th Th0 2 0.0000 0.0000 0.2406 1 Pd Pd1 1 0.5000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
agm001703875	I2LiNOs	data_[Li1Os1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1069] _cell_length_b [5.1069] _cell_length_c [3.4127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiOsI2N] _chemical_formula_sum '[Li1 Os1 I2 N1]' _cell_volume [89.0059] _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 Os Os1 1 0.5000 0.5000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm005975384	CaHg4Tm3	data_[Ca1Tm3Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2122] _cell_length_b [5.2122] _cell_length_c [7.4168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTm3Hg4] _chemical_formula_sum '[Ca1 Tm3 Hg4]' _cell_volume [201.4904] _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 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Tm Tm3 1 0.5000 0.5000 0.5000 1 Hg Hg4 4 0.0000 0.5000 0.2430 1 ]
mp-1523345	NdO12SmTi4	data_[Nd2Sm2Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.7257] _cell_length_b [7.6996] _cell_length_c [7.7564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NdSmTi4O12] _chemical_formula_sum '[Nd2 Sm2 Ti8 O24]' _cell_volume [461.3896] _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 0.0000 0.5227 1 Sm Sm1 2 0.5000 0.0000 0.9784 1 Ti Ti2 8 0.2508 0.2405 0.2501 1 O O3 8 0.2629 0.2181 0.9988 1 O O4 4 0.0000 0.2189 0.7323 1 O O5 4 0.2067 0.0000 0.2941 1 O O6 4 0.2805 0.0000 0.7346 1 O O7 4 0.5000 0.2086 0.2393 1 ]
agm006123941	I5Li4Tl	data_[Li8Tl2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6259] _cell_length_b [4.6259] _cell_length_c [40.4477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Li4TlI5] _chemical_formula_sum '[Li8 Tl2 I10]' _cell_volume [749.5915] _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 1 0.3333 0.6667 0.5189 1 Li Li1 1 0.3333 0.6667 0.7000 1 Li Li2 1 0.3333 0.6667 0.8807 1 Li Li3 1 0.6667 0.3333 0.2001 1 Li Li4 1 0.6667 0.3333 0.4295 1 Li Li5 1 0.6667 0.3333 0.6093 1 Li Li6 1 0.6667 0.3333 0.7905 1 Li Li7 1 0.6667 0.3333 0.9705 1 Tl Tl8 1 0.3333 0.6667 0.0818 1 Tl Tl9 1 0.3333 0.6667 0.3113 1 I I10 1 0.3333 0.6667 0.2216 1 I I11 1 0.3333 0.6667 0.4494 1 I I12 1 0.3333 0.6667 0.6301 1 I I13 1 0.3333 0.6667 0.8110 1 I I14 1 0.3333 0.6667 0.9923 1 I I15 1 0.6667 0.3333 0.1302 1 I I16 1 0.6667 0.3333 0.3594 1 I I17 1 0.6667 0.3333 0.5396 1 I I18 1 0.6667 0.3333 0.7207 1 I I19 1 0.6667 0.3333 0.9011 1 ]
agm004380312	K2ScSi	data_[K2Sc1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6174] _cell_length_b [5.7985] _cell_length_c [5.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [K2ScSi] _chemical_formula_sum '[K2 Sc1 Si1]' _cell_volume [125.0620] _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 0.0000 0.2632 1 Sc Sc1 1 0.5000 0.5000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
agm005402900	Ag3RbTl3	data_[Rb2Tl6Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.9787] _cell_length_b [7.9787] _cell_length_c [7.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Rb(TlAg)3] _chemical_formula_sum '[Rb2 Tl6 Ag6]' _cell_volume [507.9158] _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 [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.2500 0.5000 1 Ag Ag2 6 0.0000 0.5000 0.2500 1 ]
agm005978077	Hg4HoPm3	data_[Pm3Ho1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7691] _cell_length_b [3.7691] _cell_length_c [15.2881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3HoHg4] _chemical_formula_sum '[Pm3 Ho1 Hg4]' _cell_volume [217.1877] _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 [ Pm Pm0 2 0.5000 0.5000 0.2462 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Ho Ho2 1 0.5000 0.5000 0.0000 1 Hg Hg3 2 0.0000 0.0000 0.1155 1 Hg Hg4 2 0.0000 0.0000 0.3738 1 ]
agm001652973	Ag2BiHPt	data_[Ag2Bi1H1Pt1] 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 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9037] _cell_length_b [4.9037] _cell_length_c [3.5333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ag2BiHPt] _chemical_formula_sum '[Ag2 Bi1 H1 Pt1]' _cell_volume [84.9647] _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 [ Ag Ag0 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6585929	TiZr2	data_[Zr16Ti8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1367] _cell_length_b [8.1367] _cell_length_c [8.1367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zr2Ti] _chemical_formula_sum '[Zr16 Ti8]' _cell_volume [538.7068] _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 [ Zr Zr0 16 0.1250 0.1250 0.1250 1 Ti Ti1 8 0.0000 0.0000 0.5000 1 ]
oqmd-8907368	C2CuGeHf4	data_[Hf4Cu1Ge1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2777] _cell_length_b [3.2777] _cell_length_c [13.5778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Hf4CuGeC2] _chemical_formula_sum '[Hf4 Cu1 Ge1 C2]' _cell_volume [126.3236] _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 0.0000 0.1584 1 Hf Hf1 2 0.3333 0.6667 0.3458 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Ge Ge3 1 0.3333 0.6667 0.0000 1 C C4 2 0.6667 0.3333 0.2500 1 ]
agm002398380	AlAuTa3	data_[Ta3Al1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6663] _cell_length_b [4.6663] _cell_length_c [4.6663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3AlAu] _chemical_formula_sum '[Ta3 Al1 Au1]' _cell_volume [101.6033] _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 [ Ta Ta0 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
agm005596152	Cs2PtTl	data_[Cs6Tl3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8457] _cell_length_b [4.8457] _cell_length_c [29.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cs2TlPt] _chemical_formula_sum '[Cs6 Tl3 Pt3]' _cell_volume [607.8599] _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 0.1098 1 Cs Cs1 3 0.0000 0.0000 0.2820 1 Tl Tl2 3 0.0000 0.0000 0.8626 1 Pt Pt3 3 0.0000 0.0000 0.5292 1 ]
agm002000113	DySbSn2	data_[Dy3Sn6Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4086] _cell_length_b [3.4086] _cell_length_c [35.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DySn2Sb] _chemical_formula_sum '[Dy3 Sn6 Sb3]' _cell_volume [354.5151] _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 [ Dy Dy0 3 0.0000 0.0000 0.0000 1 Sn Sn1 6 0.0000 0.0000 0.0887 1 Sb Sb2 3 -0.0000 -0.0000 0.5000 1 ]
agm005046869	BrO4OsSr	data_[Sr4Os4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9349] _cell_length_b [7.8662] _cell_length_c [7.4927] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrOsBrO4] _chemical_formula_sum '[Sr4 Os4 Br4 O16]' _cell_volume [620.2041] _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 [ Sr Sr0 4 0.2174 0.0000 0.1336 1 Os Os1 4 0.1320 0.5000 0.2622 1 Br Br2 4 0.0268 0.0000 0.7547 1 O O3 8 0.1827 0.3220 0.1556 1 O O4 4 0.0350 0.5000 0.7925 1 O O5 4 0.1953 0.5000 0.5038 1 ]
oqmd-5132411	AsPb2Ru	data_[As4Ru4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0331] _cell_length_b [7.0331] _cell_length_c [7.0331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AsRuPb2] _chemical_formula_sum '[As4 Ru4 Pb8]' _cell_volume [347.8955] _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 [ As As0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm005208714	HoSeSmSn	data_[Sm1Ho1Sn1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2780] _cell_length_b [4.2780] _cell_length_c [6.0978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmHoSnSe] _chemical_formula_sum '[Sm1 Ho1 Sn1 Se1]' _cell_volume [111.5985] _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 [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
oqmd-4485002	AsGeSb	data_[Ge4Sb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8155] _cell_length_b [6.8155] _cell_length_c [6.8155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GeSbAs] _chemical_formula_sum '[Ge4 Sb4 As4]' _cell_volume [316.5835] _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 [ Ge Ge0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
agm005705330	Al11CrNd	data_[Nd2Al22Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2423] _cell_length_b [12.7329] _cell_length_c [7.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdAl11Cr] _chemical_formula_sum '[Nd2 Al22 Cr2]' _cell_volume [446.2890] _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 0.0000 0.0000 1 Al Al1 8 0.1076 0.3918 0.2273 1 Al Al2 8 0.2000 0.1722 0.3632 1 Al Al3 4 0.2500 0.2500 0.0000 1 Al Al4 2 0.0000 0.0000 0.5000 1 Cr Cr5 2 0.0000 0.5000 0.5000 1 ]
agm002915617	CaIn2Ti2	data_[Ca2Ti4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1664] _cell_length_b [4.1664] _cell_length_c [13.8247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(TiIn)2] _chemical_formula_sum '[Ca2 Ti4 In4]' _cell_volume [239.9853] _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 [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.5000 0.2500 1 In In2 4 0.0000 0.0000 0.3951 1 ]
agm001631216	MgNd2	data_[Nd16Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.3057] _cell_length_b [9.3057] _cell_length_c [9.3057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Nd2Mg] _chemical_formula_sum '[Nd16 Mg8]' _cell_volume [805.8240] _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 [ Nd Nd0 16 0.1250 0.1250 0.6250 1 Mg Mg1 8 0.0000 0.0000 0.0000 1 ]
agm001453497	LiNiP2Zr	data_[Li1Zr1Ni1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1619] _cell_length_b [4.1619] _cell_length_c [4.4575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZrNiP2] _chemical_formula_sum '[Li1 Zr1 Ni1 P2]' _cell_volume [77.2105] _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 Zr Zr1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 P P3 2 0.0000 0.5000 0.0000 1 ]
agm004548478	AgCd2In2Li2	data_[Li6Cd6In6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9300] _cell_length_b [4.9300] _cell_length_c [20.5636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Cd2In2Ag] _chemical_formula_sum '[Li6 Cd6 In6 Ag3]' _cell_volume [432.8311] _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 6 0.0000 0.0000 0.1375 1 Cd Cd1 6 0.0000 0.0000 0.4311 1 In In2 6 0.0000 0.0000 0.2793 1 Ag Ag3 3 0.0000 0.0000 0.0000 1 ]
agm003703683	Pb7Pm12Tb	data_[Tb3Pm36Pb21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [15.8763] _cell_length_b [15.8763] _cell_length_c [8.9269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbPm12Pb7] _chemical_formula_sum '[Tb3 Pm36 Pb21]' _cell_volume [1948.6357] _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 [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Pm Pm1 18 0.0000 0.2766 0.0000 1 Pm Pm2 18 0.1096 0.5548 0.0517 1 Pb Pb3 18 0.1015 0.2030 0.7645 1 Pb Pb4 3 0.0000 0.0000 0.5000 1 ]
oqmd-2578198	CrHgIrTl	data_[Tl4Cr4Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6259] _cell_length_b [6.6259] _cell_length_c [6.6259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlCrHgIr] _chemical_formula_sum '[Tl4 Cr4 Hg4 Ir4]' _cell_volume [290.8897] _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 4 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm001687462	CCl2PW	data_[P1W1C1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7455] _cell_length_b [4.7455] _cell_length_c [4.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PWCCl2] _chemical_formula_sum '[P1 W1 C1 Cl2]' _cell_volume [107.1835] _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 [ P P0 1 0.0000 0.0000 0.5000 1 W W1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
agm004216283	Cd2PtSb	data_[Cd4Sb2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9292] _cell_length_b [8.8296] _cell_length_c [3.1844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cd2SbPt] _chemical_formula_sum '[Cd4 Sb2 Pt2]' _cell_volume [166.7085] _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 4 0.2500 0.2500 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 ]
agm005464454	LaRh4Zr	data_[La4Zr4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5551] _cell_length_b [7.5551] _cell_length_c [7.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZrRh4] _chemical_formula_sum '[La4 Zr4 Rh16]' _cell_volume [431.2415] _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 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Rh Rh2 16 0.1245 0.1245 0.6245 1 ]
agm001741629	CuFFeO2	data_[Fe1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8359] _cell_length_b [3.8359] _cell_length_c [3.9324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeCuO2F] _chemical_formula_sum '[Fe1 Cu1 O2 F1]' _cell_volume [57.8619] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm004823507	Ho2NaNpSe4	data_[Na1Ho2Np1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1287] _cell_length_b [4.0768] _cell_length_c [7.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaHo2NpSe4] _chemical_formula_sum '[Na1 Ho2 Np1 Se4]' _cell_volume [196.1907] _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 [ Na Na0 1 0.5000 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.5000 0.5000 1 Ho Ho2 1 0.5000 0.0000 0.5000 1 Np Np3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2471 0.0000 0.7410 1 Se Se5 2 0.2523 0.5000 0.2552 1 ]
agm001380539	LaLiMgSr	data_[Sr4Li4La4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1370] _cell_length_b [8.1370] _cell_length_c [8.1370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLiLaMg] _chemical_formula_sum '[Sr4 Li4 La4 Mg4]' _cell_volume [538.7480] _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 [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Li Li1 4 0.0000 0.0000 0.0000 1 La La2 4 0.2500 0.2500 0.2500 1 Mg Mg3 4 0.0000 0.0000 0.5000 1 ]
agm004156321	PtRe2Tc	data_[Re4Tc2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2156] _cell_length_b [2.7644] _cell_length_c [4.7756] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3966] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Re2TcPt] _chemical_formula_sum '[Re4 Tc2 Pt2]' _cell_volume [119.6635] _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 [ Re Re0 4 0.2459 0.5000 0.7381 1 Tc Tc1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
agm002382959	Cu2K2S4Si	data_[K4Cu4Si2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9979] _cell_length_b [3.7157] _cell_length_c [7.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3404] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Cu2SiS4] _chemical_formula_sum '[K4 Cu4 Si2 S8]' _cell_volume [359.7320] _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 0.1373 0.0000 0.5611 1 Cu Cu1 4 0.1891 0.5000 0.9766 1 Si Si2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0163 0.5000 0.7938 1 S S4 4 0.1800 0.0000 0.1630 1 ]
agm004616957	Ac3CePr2Te6	data_[Ac6Ce2Pr4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.1832] _cell_length_b [4.6000] _cell_length_c [9.3215] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4974] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3Ce(PrTe3)2] _chemical_formula_sum '[Ac6 Ce2 Pr4 Te12]' _cell_volume [841.5223] _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 0.1673 0.0000 0.8331 1 Ac Ac1 2 0.0000 0.5000 0.5000 1 Ce Ce2 2 0.0000 0.5000 0.0000 1 Pr Pr3 4 0.1672 0.0000 0.3332 1 Te Te4 4 0.0026 0.0000 0.2416 1 Te Te5 4 0.1631 0.5000 0.0891 1 Te Te6 4 0.1691 0.5000 0.5762 1 ]
agm001554149	CuMoNb2Te	data_[Nb2Cu1Te1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8410] _cell_length_b [4.8410] _cell_length_c [4.7900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2CuTeMo] _chemical_formula_sum '[Nb2 Cu1 Te1 Mo1]' _cell_volume [112.2562] _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 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Mo Mo3 1 0.0000 0.0000 0.0000 1 ]
agm005578694	Ag3Au2Tm3	data_[Tm3Ag3Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5348] _cell_length_b [7.5348] _cell_length_c [3.6123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Ag3Au2] _chemical_formula_sum '[Tm3 Ag3 Au2]' _cell_volume [177.6066] _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 3 0.0000 0.3991 0.5000 1 Ag Ag1 3 0.0000 0.7743 0.0000 1 Au Au2 2 0.3333 0.6667 0.0000 1 ]
mp-1519728	KO6PrSrW	data_[K4Sr4Pr4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5980] _cell_length_b [8.5980] _cell_length_c [8.5980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSrPrWO6] _chemical_formula_sum '[K4 Sr4 Pr4 W4 O24]' _cell_volume [635.6064] _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 [ K K0 4 0.2500 0.2500 0.7500 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Pr Pr2 4 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.5000 1 O O4 24 0.0000 0.0000 0.2729 1 ]

agm001384684

HfIrMnNb

data_[Hf4Mn4Nb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3731] _cell_length_b [6.3731] _cell_length_c [6.3731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfMnNbIr] _chemical_formula_sum '[Hf4 Mn4 Nb4 Ir4]' _cell_volume [258.8488] _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 [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]

agm003096815

LiTiTl

data_[Li4Ti4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.6361] _cell_length_b [3.0551] _cell_length_c [8.8380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiTiTl] _chemical_formula_sum '[Li4 Ti4 Tl4]' _cell_volume [233.1843] _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 0.1264 0.7500 0.5837 1 Ti Ti1 4 0.1010 0.7500 0.9193 1 Tl Tl2 4 0.1399 0.7500 0.2607 1 ]

agm005440919

CoTa2

data_[Ta8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4640] _cell_length_b [12.5278] _cell_length_c [4.3323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ta2Co] _chemical_formula_sum '[Ta8 Co4]' _cell_volume [188.0084] _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 [ Ta Ta0 4 0.0000 0.2572 0.2500 1 Ta Ta1 4 0.0000 0.4256 0.7500 1 Co Co2 4 0.0000 0.0767 0.7500 1 ]

agm004473562

Cl6Cs2InO

data_[Cs8In4Cl24O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5344] _cell_length_b [10.5344] _cell_length_c [10.5344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2InCl6O] _chemical_formula_sum '[Cs8 In4 Cl24 O4]' _cell_volume [1169.0379] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2422 1 O O3 4 0.0000 0.0000 0.5000 1 ]

agm2000088677

AuFSe

data_[Au6Se6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.6635] _cell_length_b [10.7509] _cell_length_c [19.3780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AuSeF] _chemical_formula_sum '[Au6 Se6 F6]' _cell_volume [1596.5448] _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 [ Au Au0 4 0.2957 0.1372 0.5574 1 Au Au1 2 0.0899 0.5000 0.5170 1 Se Se2 4 0.4548 0.2600 0.4771 1 Se Se3 2 0.3973 0.5000 0.4874 1 F F4 4 0.3312 0.2202 0.4002 1 F F5 2 0.1864 0.0000 0.6261 1 ]

agm002202026

C2TiV

data_[Ti2V2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0125] _cell_length_b [3.0125] _cell_length_c [9.7444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TiVC2] _chemical_formula_sum '[Ti2 V2 C4]' _cell_volume [76.5839] _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 [ Ti Ti0 2 0.0000 0.0000 0.0000 1 V V1 2 0.3333 0.6667 0.2500 1 C C2 4 0.3333 0.6667 0.6298 1 ]

agm002136917

B2Co

data_[Co1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.0003] _cell_length_b [3.0003] _cell_length_c [2.8313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CoB2] _chemical_formula_sum '[Co1 B2]' _cell_volume [22.0722] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.5000 1 ]

mp-1009646

NRe

data_[Re1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.7892] _cell_length_b [2.7892] _cell_length_c [3.0337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ReN] _chemical_formula_sum '[Re1 N1]' _cell_volume [20.4393] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 N N1 1 0.6667 0.3333 0.5000 1 ]

agm005018239

PrRuScSi2

data_[Pr2Sc2Si4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0960] _cell_length_b [4.0960] _cell_length_c [11.4073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PrScSi2Ru] _chemical_formula_sum '[Pr2 Sc2 Si4 Ru2]' _cell_volume [191.3799] _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 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3939 1 Ru Ru3 2 0.0000 0.5000 0.7500 1 ]

agm004012431

PbSrTa2

data_[Sr3Ta6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1960] _cell_length_b [3.1960] _cell_length_c [32.2599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrTa2Pb] _chemical_formula_sum '[Sr3 Ta6 Pb3]' _cell_volume [285.3683] _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 [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 Ta Ta1 6 0.0000 0.0000 0.2571 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]

agm005072019

CsF6LiNb

data_[Cs1Li1Nb1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5787] _cell_length_b [5.5787] _cell_length_c [6.4192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsLiNbF6] _chemical_formula_sum '[Cs1 Li1 Nb1 F6]' _cell_volume [173.0131] _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 [ Cs Cs0 1 0.3333 0.6667 0.0000 1 Li Li1 1 0.6667 0.3333 0.5000 1 Nb Nb2 1 0.0000 0.0000 0.5000 1 F F3 6 0.3256 0.0503 0.6715 1 ]

agm004017084

NiPtTc2

data_[Tc4Ni2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7215] _cell_length_b [3.7215] _cell_length_c [8.0242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tc2NiPt] _chemical_formula_sum '[Tc4 Ni2 Pt2]' _cell_volume [111.1296] _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 [ Tc Tc0 4 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]

oqmd-6686301

Cl2Cs2F2Pd

data_[Cs2Pd1Cl2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1458] _cell_length_b [6.8306] _cell_length_c [6.8362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cs2Pd(ClF)2] _chemical_formula_sum '[Cs2 Pd1 Cl2 F2]' _cell_volume [193.5886] _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 [ Cs Cs0 1 0.5000 0.0000 0.4557 1 Cs Cs1 1 0.5000 0.5000 0.0914 1 Pd Pd2 1 0.0000 0.0000 0.9956 1 Cl Cl3 2 0.0000 0.2441 0.7674 1 F F4 2 0.0000 0.2073 0.2112 1 ]

agm004189900

Co2PtY

data_[Y2Co4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7190] _cell_length_b [4.2476] _cell_length_c [8.1746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YCo2Pt] _chemical_formula_sum '[Y2 Co4 Pt2]' _cell_volume [129.1319] _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 2 0.0000 0.5000 0.7391 1 Co Co1 2 0.0000 0.0000 0.9760 1 Co Co2 2 0.0000 0.5000 0.2790 1 Pt Pt3 2 0.0000 0.0000 0.5059 1 ]

oqmd-6123187

CeNiPRhSb

data_[Ce2Ni2Sb2P2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2480] _cell_length_b [4.2480] _cell_length_c [10.2398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeNiSbPRh] _chemical_formula_sum '[Ce2 Ni2 Sb2 P2 Rh2]' _cell_volume [184.7793] _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 0.5000 0.2328 1 Ni Ni1 2 0.0000 0.5000 0.6518 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 P P3 2 0.0000 0.5000 0.8698 1 Rh Rh4 2 0.0000 0.0000 0.0000 1 ]

agm005619450

LiNa2Tl

data_[Na8Li4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0978] _cell_length_b [5.0978] _cell_length_c [16.1282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2LiTl] _chemical_formula_sum '[Na8 Li4 Tl4]' _cell_volume [419.1380] _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 0.1449 1 Na Na1 4 0.0000 0.5000 0.0000 1 Li Li2 4 0.0000 0.5000 0.2500 1 Tl Tl3 4 0.0000 0.0000 0.3539 1 ]

agm004067030

Cd2CrZr

data_[Zr2Cr2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2200] _cell_length_b [4.2200] _cell_length_c [8.7996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrCrCd2] _chemical_formula_sum '[Zr2 Cr2 Cd4]' _cell_volume [156.7038] _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 [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.5000 0.2500 1 ]

oqmd-9813258

Ag7Bi

data_[Ag14Bi2] 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 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.9918] _cell_length_b [2.9918] _cell_length_c [40.8849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ag7Bi] _chemical_formula_sum '[Ag14 Bi2]' _cell_volume [365.9663] _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 [ Ag Ag0 2 0.0000 0.5000 0.1814 1 Ag Ag1 2 0.0000 0.5000 0.2795 1 Ag Ag2 2 0.0000 0.5000 0.3769 1 Ag Ag3 2 0.0000 0.5000 0.4753 1 Ag Ag4 2 0.0000 0.5000 0.5739 1 Ag Ag5 2 0.0000 0.5000 0.6720 1 Ag Ag6 2 0.0000 0.5000 0.7693 1 Bi Bi7 2 0.0000 0.5000 0.8785 1 ]

agm004093781

CoPbTl2

data_[Tl4Co2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.4907] _cell_length_b [5.1428] _cell_length_c [11.9216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Tl2CoPb] _chemical_formula_sum '[Tl4 Co2 Pb2]' _cell_volume [214.0180] _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 [ Tl Tl0 2 0.0000 0.0000 0.0008 1 Tl Tl1 2 0.5000 0.0000 0.3312 1 Co Co2 2 0.0000 0.0000 0.5013 1 Pb Pb3 2 0.5000 0.0000 0.6670 1 ]

oqmd-5493556

CeCsCuSe3

data_[Cs4Ce4Cu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0150] _cell_length_b [4.4761] _cell_length_c [9.4258] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2152] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsCeCuSe3] _chemical_formula_sum '[Cs4 Ce4 Cu4 Se12]' _cell_volume [797.5523] _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 [ Cs Cs0 4 0.1233 0.0000 0.8883 1 Ce Ce1 4 0.1580 0.0000 0.4146 1 Cu Cu2 4 0.0329 0.5000 0.3930 1 Se Se3 4 0.1080 0.5000 0.2081 1 Se Se4 4 0.1903 0.5000 0.6245 1 Se Se5 2 0.0000 0.0000 0.5000 1 Se Se6 2 0.0000 0.5000 0.0000 1 ]

agm003610390

CoYZr

data_[Y2Zr2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4443] _cell_length_b [4.2898] _cell_length_c [5.8193] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [YZrCo] _chemical_formula_sum '[Y2 Zr2 Co2]' _cell_volume [131.7071] _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 2 0.4268 0.7500 0.7236 1 Zr Zr1 2 0.0371 0.7500 0.1869 1 Co Co2 2 0.1192 0.2500 0.4260 1 ]

agm004395907

Mn2NiRe

data_[Mn4Re2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4536] _cell_length_b [2.5937] _cell_length_c [4.4726] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2ReNi] _chemical_formula_sum '[Mn4 Re2 Ni2]' _cell_volume [96.7876] _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 0.2466 0.0000 0.2342 1 Re Re1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 ]

agm004578387

Au2PaRb2S6

data_[Rb4Pa2Au4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4507] _cell_length_b [6.5553] _cell_length_c [8.5465] _cell_angle_alpha [90.0000] _cell_angle_beta [118.6995] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Pa(AuS3)2] _chemical_formula_sum '[Rb4 Pa2 Au4 S12]' _cell_volume [660.9960] _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 [ Rb Rb0 4 0.1999 0.5000 0.1821 1 Pa Pa1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.0937 0.0000 0.3097 1 S S3 8 0.0519 0.2458 0.7726 1 S S4 4 0.2157 0.5000 0.6011 1 ]

agm003424986

Co2HoTi3

data_[Ho4Ti12Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5464] _cell_length_b [4.3246] _cell_length_c [7.3452] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8119] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoTi3Co2] _chemical_formula_sum '[Ho4 Ti12 Co8]' _cell_volume [408.6935] _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 [ Ho Ho0 4 0.1485 0.0000 0.0610 1 Ti Ti1 4 0.0546 0.0000 0.3853 1 Ti Ti2 4 0.0950 0.5000 0.6817 1 Ti Ti3 4 0.1930 0.5000 0.4173 1 Co Co4 4 0.0199 0.5000 0.1697 1 Co Co5 4 0.1895 0.0000 0.7241 1 ]

agm004911771

BaF8InK2

data_[K2Ba1In1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.6204] _cell_length_b [7.9852] _cell_length_c [6.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6143] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2BaInF8] _chemical_formula_sum '[K2 Ba1 In1 F8]' _cell_volume [221.4266] _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 0.5000 0.2344 0.5000 1 Ba Ba1 1 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.0000 1 F F3 4 0.0435 0.2001 0.7730 1 F F4 2 0.4246 0.0000 0.1698 1 F F5 2 0.4973 0.5000 0.7653 1 ]

oqmd-3017313

FORu

data_[Ru2O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.2325] _cell_length_b [3.7814] _cell_length_c [5.5688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [RuOF] _chemical_formula_sum '[Ru2 O2 F2]' _cell_volume [68.0681] _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 [ Ru Ru0 2 0.0000 0.5000 0.1808 1 O O1 2 0.0000 0.0000 0.0503 1 F F2 2 0.0000 0.0000 0.5879 1 ]

agm006126185

CsN12O6

data_[Cs1N12O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4548] _cell_length_b [7.7039] _cell_length_c [8.4407] _cell_angle_alpha [70.9683] _cell_angle_beta [67.7762] _cell_angle_gamma [88.5155] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs(N2O)6] _chemical_formula_sum '[Cs1 N12 O6]' _cell_volume [365.0238] _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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 N N1 2 0.0822 0.5513 0.4858 1 N N2 2 0.1785 0.5036 0.9824 1 N N3 2 0.2289 0.0378 0.3004 1 N N4 2 0.3668 0.0832 0.3553 1 N N5 2 0.4279 0.5513 0.4883 1 N N6 2 0.4501 0.9810 0.2284 1 O O7 2 0.2410 0.4324 0.5220 1 O O8 2 0.2687 0.6619 0.9359 1 O O9 2 0.2739 0.3767 0.9357 1 ]

agm003831738

LiSc

data_[Li8Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0290] _cell_length_b [7.0290] _cell_length_c [7.0290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LiSc] _chemical_formula_sum '[Li8 Sc8]' _cell_volume [347.2827] _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 [ Li Li0 8 0.0000 0.0000 0.5000 1 Sc Sc1 8 0.0000 0.0000 0.0000 1 ]

agm001248052

Fe2NiPd

data_[Fe2Ni1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6926] _cell_length_b [3.6926] _cell_length_c [3.7294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Fe2NiPd] _chemical_formula_sum '[Fe2 Ni1 Pd1]' _cell_volume [50.8506] _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 [ Fe Fe0 2 0.0000 0.5000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 ]

agm003730310

OsTmZr3

data_[Tm4Zr12Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0580] _cell_length_b [7.8521] _cell_length_c [7.3127] _cell_angle_alpha [90.0000] _cell_angle_beta [129.3958] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TmZr3Os] _chemical_formula_sum '[Tm4 Zr12 Os4]' _cell_volume [490.6776] _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 [ Tm Tm0 4 0.0463 0.0000 0.3071 1 Zr Zr1 8 0.1926 0.3046 0.7301 1 Zr Zr2 4 0.0736 0.5000 0.2723 1 Os Os3 4 0.2304 0.5000 0.0869 1 ]

agm002410827

B3FePb

data_[Fe1B3Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9979] _cell_length_b [3.9979] _cell_length_c [3.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeB3Pb] _chemical_formula_sum '[Fe1 B3 Pb1]' _cell_volume [63.8985] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 B B1 3 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]

agm005487049

B5W2

data_[B15W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0911] _cell_length_b [3.0911] _cell_length_c [21.5880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [B5W2] _chemical_formula_sum '[B15 W6]' _cell_volume [178.6408] _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 [ B B0 6 0.0000 0.0000 0.1854 1 B B1 6 0.0000 0.0000 0.3310 1 B B2 3 -0.0000 -0.0000 0.5000 1 W W3 6 0.0000 0.0000 0.0763 1 ]

agm004364573

TcTlW2

data_[Tl1Tc1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3158] _cell_length_b [4.4887] _cell_length_c [4.5674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlTcW2] _chemical_formula_sum '[Tl1 Tc1 W2]' _cell_volume [67.9794] _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 Tc Tc1 1 0.5000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.0000 1 ]

agm003304847

Cd3Cl2S2

data_[Cd6S4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8743] _cell_length_b [3.9842] _cell_length_c [6.9873] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9094] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd3(SCl)2] _chemical_formula_sum '[Cd6 S4 Cl4]' _cell_volume [360.8107] _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 4 0.2444 0.0000 0.7324 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 S S2 4 0.1476 0.0000 0.3176 1 Cl Cl3 4 0.1283 0.5000 0.8409 1 ]

agm001658437

LaNiPbSr2

data_[Sr2La1Ni1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7413] _cell_length_b [5.7413] _cell_length_c [5.2837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2LaNiPb] _chemical_formula_sum '[Sr2 La1 Ni1 Pb1]' _cell_volume [174.1652] _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 2 0.0000 0.5000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]

agm004516399

Be3Pt4SnTh2

data_[Th2Be3Sn1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0758] _cell_length_b [4.0758] _cell_length_c [10.7218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Th2Be3SnPt4] _chemical_formula_sum '[Th2 Be3 Sn1 Pt4]' _cell_volume [178.1122] _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 [ Th Th0 2 0.0000 0.5000 0.7644 1 Be Be1 2 0.0000 0.5000 0.1128 1 Be Be2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3300 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]

agm005543738

FeNi4

data_[Fe2Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3006] _cell_length_b [4.3006] _cell_length_c [7.0924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [FeNi4] _chemical_formula_sum '[Fe2 Ni8]' _cell_volume [131.1768] _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 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.3497 1 Ni Ni2 4 0.0000 0.5000 0.2500 1 ]

mp-1218205

Mg3O4Sr

data_[Sr1Mg3O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7920] _cell_length_b [2.7920] _cell_length_c [11.2583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMg3O4] _chemical_formula_sum '[Sr1 Mg3 O4]' _cell_volume [87.7591] _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 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.2604 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 O O3 2 0.5000 0.5000 0.1443 1 O O4 2 0.5000 0.5000 0.3803 1 ]

agm004536369

Li3NaSb4Sr2

data_[Na1Sr2Li3Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6185] _cell_length_b [4.6185] _cell_length_c [12.5652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [NaSr2Li3Sb4] _chemical_formula_sum '[Na1 Sr2 Li3 Sb4]' _cell_volume [268.0241] _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 [ Na Na0 1 0.5000 0.5000 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.7576 1 Li Li2 2 0.0000 0.5000 0.1332 1 Li Li3 1 0.0000 0.0000 0.5000 1 Sb Sb4 2 0.0000 0.5000 0.3441 1 Sb Sb5 1 0.0000 0.0000 0.0000 1 Sb Sb6 1 0.5000 0.5000 0.0000 1 ]

agm001286994

CeDyGeNi

data_[Ce4Dy4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0457] _cell_length_b [7.0457] _cell_length_c [7.0457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyNiGe] _chemical_formula_sum '[Ce4 Dy4 Ni4 Ge4]' _cell_volume [349.7600] _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 [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]

agm003582395

Li3NiZn7

data_[Li6Zn14Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4359] _cell_length_b [8.8098] _cell_length_c [4.6741] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1708] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Zn7Ni] _chemical_formula_sum '[Li6 Zn14 Ni2]' _cell_volume [351.6565] _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 4 0.0000 0.2021 0.0000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Zn Zn2 8 0.1610 0.2568 0.6518 1 Zn Zn3 4 0.2315 0.0000 0.0347 1 Zn Zn4 2 0.0000 0.5000 0.0000 1 Ni Ni5 2 0.0000 0.5000 0.5000 1 ]

agm005477679

BaRuTl4

data_[Ba4Tl16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8983] _cell_length_b [8.8983] _cell_length_c [8.8983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaTl4Ru] _chemical_formula_sum '[Ba4 Tl16 Ru4]' _cell_volume [704.5563] _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 Tl Tl1 16 0.1262 0.1262 0.6262 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]

oqmd-9369908

CoPrSi

data_[Pr2Co2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0318] _cell_length_b [4.0318] _cell_length_c [7.1037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrCoSi] _chemical_formula_sum '[Pr2 Co2 Si2]' _cell_volume [115.4727] _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 2 0.0000 0.5000 0.3161 1 Co Co1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.8338 1 ]

agm002288989

MnPdSr

data_[Sr3Mn3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3901] _cell_length_b [7.3901] _cell_length_c [4.4296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [SrMnPd] _chemical_formula_sum '[Sr3 Mn3 Pd3]' _cell_volume [209.5048] _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 [ Sr Sr0 3 0.0000 0.5817 0.0000 1 Mn Mn1 3 0.0000 0.2240 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]

agm005127408

CaHg2Tb

data_[Ca3Tb3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9300] _cell_length_b [3.9300] _cell_length_c [26.4640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaTbHg2] _chemical_formula_sum '[Ca3 Tb3 Hg6]' _cell_volume [353.9793] _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 0.3335 1 Tb Tb1 3 0.0000 0.0000 0.5000 1 Hg Hg2 3 0.0000 0.0000 0.7521 1 Hg Hg3 3 0.0000 0.0000 0.9145 1 ]

agm002979691

AsGe2Zr2

data_[Zr4Ge4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2178] _cell_length_b [7.2178] _cell_length_c [3.9075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2Ge2As] _chemical_formula_sum '[Zr4 Ge4 As2]' _cell_volume [203.5684] _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 [ Zr Zr0 4 0.1779 0.3221 0.0000 1 Ge Ge1 4 0.1225 0.6225 0.5000 1 As As2 2 0.0000 0.0000 0.0000 1 ]

agm002367696

Al5PuZn

data_[Pu1Al5Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3206] _cell_length_b [4.3206] _cell_length_c [6.7968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuAl5Zn] _chemical_formula_sum '[Pu1 Al5 Zn1]' _cell_volume [126.8816] _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 [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2844 1 Al Al2 1 0.5000 0.5000 0.0000 1 Zn Zn3 1 0.0000 0.0000 0.5000 1 ]

agm004638270

Hg2PaSe6Tl3

data_[Pa2Tl6Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0043] _cell_length_b [13.5680] _cell_length_c [7.9406] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaTl3(HgSe3)2] _chemical_formula_sum '[Pa2 Tl6 Hg4 Se12]' _cell_volume [736.6514] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.1753 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Hg Hg3 4 0.0000 0.3385 0.0000 1 Se Se4 8 0.2494 0.1488 0.1909 1 Se Se5 4 0.1853 0.0000 0.7365 1 ]

agm004124711

AlIr2Si

data_[Al2Si2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7198] _cell_length_b [6.6311] _cell_length_c [2.8688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlSiIr2] _chemical_formula_sum '[Al2 Si2 Ir4]' _cell_volume [108.8073] _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 [ Al Al0 2 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.0000 1 ]

agm001105149

CoH3Nd

data_[Nd1Co1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5968] _cell_length_b [3.5968] _cell_length_c [3.5968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdCoH3] _chemical_formula_sum '[Nd1 Co1 H3]' _cell_volume [46.5308] _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 0.5000 0.5000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 H H2 3 0.0000 0.0000 0.5000 1 ]

agm2000109344

As3Ni3Ti

data_[Ti2Ni6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [17.9215] _cell_length_b [5.9286] _cell_length_c [9.1802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [30] _chemical_formula_structural [Ti(NiAs)3] _chemical_formula_sum '[Ti2 Ni6 As6]' _cell_volume [975.3900] _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 [ Ti Ti0 2 0.5000 0.0000 0.9362 1 Ni Ni1 4 0.4499 0.6508 0.7179 1 Ni Ni2 2 0.5000 0.0000 0.6671 1 As As3 4 0.4185 0.2029 0.1299 1 As As4 2 0.5000 0.0000 0.4181 1 ]

agm001950793

AgEu2Pr

data_[Pr3Eu6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6816] _cell_length_b [3.6816] _cell_length_c [35.4917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrEu2Ag] _chemical_formula_sum '[Pr3 Eu6 Ag3]' _cell_volume [416.6114] _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 3 0.0000 0.0000 0.0000 1 Eu Eu1 6 0.0000 0.0000 0.0998 1 Ag Ag2 3 -0.0000 -0.0000 0.5000 1 ]

agm001996454

BeOPr2

data_[Pr6Be3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6782] _cell_length_b [3.6782] _cell_length_c [25.6076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2BeO] _chemical_formula_sum '[Pr6 Be3 O3]' _cell_volume [300.0314] _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 0.1139 1 Be Be1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]

agm005588100

CaPd10Y

data_[Ca1Y1Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4949] _cell_length_b [5.3111] _cell_length_c [9.2077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaYPd10] _chemical_formula_sum '[Ca1 Y1 Pd10]' _cell_volume [219.8134] _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 Y Y1 1 0.0000 0.5000 0.5000 1 Pd Pd2 4 0.5000 0.2512 0.2525 1 Pd Pd3 2 0.0000 0.0000 0.3367 1 Pd Pd4 2 0.0000 0.5000 0.1707 1 Pd Pd5 1 0.5000 0.0000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 ]

agm004897000

InLiO8U2

data_[Li2U4In2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2600] _cell_length_b [5.2600] _cell_length_c [10.4839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiU2InO8] _chemical_formula_sum '[Li2 U4 In2 O16]' _cell_volume [290.0682] _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 U U1 2 0.0000 0.0000 0.5000 1 U U2 2 0.0000 0.5000 0.7500 1 In In3 2 0.0000 0.5000 0.2500 1 O O4 8 0.2156 0.2322 0.3516 1 O O5 8 0.2171 0.2823 0.6030 1 ]

oqmd-6578067

Au3CsOsSe4

data_[Cs1Os1Au3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.5457] _cell_length_b [6.5457] _cell_length_c [6.5457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [CsOsAu3Se4] _chemical_formula_sum '[Cs1 Os1 Au3 Se4]' _cell_volume [280.4621] _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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Au Au2 3 0.0000 0.5000 0.5000 1 Se Se3 4 0.2921 0.2921 0.2921 1 ]

agm005671638

ErP2Y

data_[Y4Er4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.6405] _cell_length_b [5.6405] _cell_length_c [11.2951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YErP2] _chemical_formula_sum '[Y4 Er4 P8]' _cell_volume [359.3508] _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 Er Er1 4 0.0000 0.0000 0.5000 1 P P2 8 0.0000 0.0000 0.2513 1 ]

oqmd-4127133

EuPd

data_[Eu4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4747] _cell_length_b [6.4747] _cell_length_c [6.4747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuPd] _chemical_formula_sum '[Eu4 Pd4]' _cell_volume [271.4360] _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 [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 ]

agm2000056898

Br3NaRb2

data_[Rb2Na1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8032] _cell_length_b [21.5641] _cell_length_c [4.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Rb2NaBr3] _chemical_formula_sum '[Rb2 Na1 Br3]' _cell_volume [497.5505] _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 0.3478 0.3142 1 Na Na1 1 0.5000 0.5000 0.7535 1 Br Br2 2 0.5000 0.3573 0.8161 1 Br Br3 1 0.0000 0.5000 0.3782 1 ]

agm005977773

Al3DyZr5

data_[Dy2Zr10Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.5801] _cell_length_b [8.5801] _cell_length_c [6.0192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [DyZr5Al3] _chemical_formula_sum '[Dy2 Zr10 Al6]' _cell_volume [383.7594] _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 0.0000 1 Zr Zr1 6 0.0000 0.3360 0.2500 1 Zr Zr2 4 0.3333 0.6667 0.0000 1 Al Al3 6 0.0000 0.3386 0.7500 1 ]

agm005899648

Ho2Pb9Th

data_[Ho2Th1Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8887] _cell_length_b [4.8887] _cell_length_c [14.6326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho2ThPb9] _chemical_formula_sum '[Ho2 Th1 Pb9]' _cell_volume [349.7092] _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 [ Ho Ho0 2 0.0000 0.0000 0.3278 1 Th Th1 1 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.1690 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.3354 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]

agm004816791

LiPb2Te4Y

data_[Li1Y1Te4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7227] _cell_length_b [4.4893] _cell_length_c [7.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiY(Te2Pb)2] _chemical_formula_sum '[Li1 Y1 Te4 Pb2]' _cell_volume [257.2880] _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 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.2464 0.5000 0.2304 1 Te Te3 2 0.2565 0.0000 0.7708 1 Pb Pb4 1 0.0000 0.5000 0.5000 1 Pb Pb5 1 0.5000 0.0000 0.5000 1 ]

oqmd-2904432

OsPtTc

data_[Tc4Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9411] _cell_length_b [5.9411] _cell_length_c [5.9411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcOsPt] _chemical_formula_sum '[Tc4 Os4 Pt4]' _cell_volume [209.6968] _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 [ Tc Tc0 4 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 ]

agm001140555

AuPdTh2

data_[Th2Pd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6534] _cell_length_b [3.6534] _cell_length_c [7.4348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th2PdAu] _chemical_formula_sum '[Th2 Pd1 Au1]' _cell_volume [99.2341] _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 [ Th Th0 2 0.0000 0.0000 0.2406 1 Pd Pd1 1 0.5000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]

agm001703875

I2LiNOs

data_[Li1Os1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1069] _cell_length_b [5.1069] _cell_length_c [3.4127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiOsI2N] _chemical_formula_sum '[Li1 Os1 I2 N1]' _cell_volume [89.0059] _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 Os Os1 1 0.5000 0.5000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]

agm005975384

CaHg4Tm3

data_[Ca1Tm3Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2122] _cell_length_b [5.2122] _cell_length_c [7.4168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTm3Hg4] _chemical_formula_sum '[Ca1 Tm3 Hg4]' _cell_volume [201.4904] _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 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Tm Tm3 1 0.5000 0.5000 0.5000 1 Hg Hg4 4 0.0000 0.5000 0.2430 1 ]

mp-1523345

NdO12SmTi4

data_[Nd2Sm2Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.7257] _cell_length_b [7.6996] _cell_length_c [7.7564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NdSmTi4O12] _chemical_formula_sum '[Nd2 Sm2 Ti8 O24]' _cell_volume [461.3896] _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 0.0000 0.5227 1 Sm Sm1 2 0.5000 0.0000 0.9784 1 Ti Ti2 8 0.2508 0.2405 0.2501 1 O O3 8 0.2629 0.2181 0.9988 1 O O4 4 0.0000 0.2189 0.7323 1 O O5 4 0.2067 0.0000 0.2941 1 O O6 4 0.2805 0.0000 0.7346 1 O O7 4 0.5000 0.2086 0.2393 1 ]

agm006123941

I5Li4Tl

data_[Li8Tl2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6259] _cell_length_b [4.6259] _cell_length_c [40.4477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Li4TlI5] _chemical_formula_sum '[Li8 Tl2 I10]' _cell_volume [749.5915] _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 1 0.3333 0.6667 0.5189 1 Li Li1 1 0.3333 0.6667 0.7000 1 Li Li2 1 0.3333 0.6667 0.8807 1 Li Li3 1 0.6667 0.3333 0.2001 1 Li Li4 1 0.6667 0.3333 0.4295 1 Li Li5 1 0.6667 0.3333 0.6093 1 Li Li6 1 0.6667 0.3333 0.7905 1 Li Li7 1 0.6667 0.3333 0.9705 1 Tl Tl8 1 0.3333 0.6667 0.0818 1 Tl Tl9 1 0.3333 0.6667 0.3113 1 I I10 1 0.3333 0.6667 0.2216 1 I I11 1 0.3333 0.6667 0.4494 1 I I12 1 0.3333 0.6667 0.6301 1 I I13 1 0.3333 0.6667 0.8110 1 I I14 1 0.3333 0.6667 0.9923 1 I I15 1 0.6667 0.3333 0.1302 1 I I16 1 0.6667 0.3333 0.3594 1 I I17 1 0.6667 0.3333 0.5396 1 I I18 1 0.6667 0.3333 0.7207 1 I I19 1 0.6667 0.3333 0.9011 1 ]

agm004380312

K2ScSi

data_[K2Sc1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6174] _cell_length_b [5.7985] _cell_length_c [5.9623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [K2ScSi] _chemical_formula_sum '[K2 Sc1 Si1]' _cell_volume [125.0620] _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 0.0000 0.2632 1 Sc Sc1 1 0.5000 0.5000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]

agm005402900

Ag3RbTl3

data_[Rb2Tl6Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.9787] _cell_length_b [7.9787] _cell_length_c [7.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Rb(TlAg)3] _chemical_formula_sum '[Rb2 Tl6 Ag6]' _cell_volume [507.9158] _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 [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.2500 0.5000 1 Ag Ag2 6 0.0000 0.5000 0.2500 1 ]

agm005978077

Hg4HoPm3

data_[Pm3Ho1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7691] _cell_length_b [3.7691] _cell_length_c [15.2881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3HoHg4] _chemical_formula_sum '[Pm3 Ho1 Hg4]' _cell_volume [217.1877] _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 [ Pm Pm0 2 0.5000 0.5000 0.2462 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Ho Ho2 1 0.5000 0.5000 0.0000 1 Hg Hg3 2 0.0000 0.0000 0.1155 1 Hg Hg4 2 0.0000 0.0000 0.3738 1 ]

agm001652973

Ag2BiHPt

data_[Ag2Bi1H1Pt1] 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 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9037] _cell_length_b [4.9037] _cell_length_c [3.5333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ag2BiHPt] _chemical_formula_sum '[Ag2 Bi1 H1 Pt1]' _cell_volume [84.9647] _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 [ Ag Ag0 2 0.0000 0.5000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]

oqmd-6585929

TiZr2

data_[Zr16Ti8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1367] _cell_length_b [8.1367] _cell_length_c [8.1367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Zr2Ti] _chemical_formula_sum '[Zr16 Ti8]' _cell_volume [538.7068] _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 [ Zr Zr0 16 0.1250 0.1250 0.1250 1 Ti Ti1 8 0.0000 0.0000 0.5000 1 ]

oqmd-8907368

C2CuGeHf4

data_[Hf4Cu1Ge1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2777] _cell_length_b [3.2777] _cell_length_c [13.5778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Hf4CuGeC2] _chemical_formula_sum '[Hf4 Cu1 Ge1 C2]' _cell_volume [126.3236] _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 0.0000 0.1584 1 Hf Hf1 2 0.3333 0.6667 0.3458 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Ge Ge3 1 0.3333 0.6667 0.0000 1 C C4 2 0.6667 0.3333 0.2500 1 ]

agm002398380

AlAuTa3

data_[Ta3Al1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6663] _cell_length_b [4.6663] _cell_length_c [4.6663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3AlAu] _chemical_formula_sum '[Ta3 Al1 Au1]' _cell_volume [101.6033] _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 [ Ta Ta0 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]

agm005596152

Cs2PtTl

data_[Cs6Tl3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8457] _cell_length_b [4.8457] _cell_length_c [29.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Cs2TlPt] _chemical_formula_sum '[Cs6 Tl3 Pt3]' _cell_volume [607.8599] _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 0.1098 1 Cs Cs1 3 0.0000 0.0000 0.2820 1 Tl Tl2 3 0.0000 0.0000 0.8626 1 Pt Pt3 3 0.0000 0.0000 0.5292 1 ]

agm002000113

DySbSn2

data_[Dy3Sn6Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4086] _cell_length_b [3.4086] _cell_length_c [35.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DySn2Sb] _chemical_formula_sum '[Dy3 Sn6 Sb3]' _cell_volume [354.5151] _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 [ Dy Dy0 3 0.0000 0.0000 0.0000 1 Sn Sn1 6 0.0000 0.0000 0.0887 1 Sb Sb2 3 -0.0000 -0.0000 0.5000 1 ]

agm005046869

BrO4OsSr

data_[Sr4Os4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9349] _cell_length_b [7.8662] _cell_length_c [7.4927] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrOsBrO4] _chemical_formula_sum '[Sr4 Os4 Br4 O16]' _cell_volume [620.2041] _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 [ Sr Sr0 4 0.2174 0.0000 0.1336 1 Os Os1 4 0.1320 0.5000 0.2622 1 Br Br2 4 0.0268 0.0000 0.7547 1 O O3 8 0.1827 0.3220 0.1556 1 O O4 4 0.0350 0.5000 0.7925 1 O O5 4 0.1953 0.5000 0.5038 1 ]

oqmd-5132411

AsPb2Ru

data_[As4Ru4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0331] _cell_length_b [7.0331] _cell_length_c [7.0331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AsRuPb2] _chemical_formula_sum '[As4 Ru4 Pb8]' _cell_volume [347.8955] _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 [ As As0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]

agm005208714

HoSeSmSn

data_[Sm1Ho1Sn1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2780] _cell_length_b [4.2780] _cell_length_c [6.0978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmHoSnSe] _chemical_formula_sum '[Sm1 Ho1 Sn1 Se1]' _cell_volume [111.5985] _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 [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]

oqmd-4485002

AsGeSb

data_[Ge4Sb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8155] _cell_length_b [6.8155] _cell_length_c [6.8155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GeSbAs] _chemical_formula_sum '[Ge4 Sb4 As4]' _cell_volume [316.5835] _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 [ Ge Ge0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]

agm005705330

Al11CrNd

data_[Nd2Al22Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2423] _cell_length_b [12.7329] _cell_length_c [7.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdAl11Cr] _chemical_formula_sum '[Nd2 Al22 Cr2]' _cell_volume [446.2890] _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 0.0000 0.0000 1 Al Al1 8 0.1076 0.3918 0.2273 1 Al Al2 8 0.2000 0.1722 0.3632 1 Al Al3 4 0.2500 0.2500 0.0000 1 Al Al4 2 0.0000 0.0000 0.5000 1 Cr Cr5 2 0.0000 0.5000 0.5000 1 ]

agm002915617

CaIn2Ti2

data_[Ca2Ti4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1664] _cell_length_b [4.1664] _cell_length_c [13.8247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(TiIn)2] _chemical_formula_sum '[Ca2 Ti4 In4]' _cell_volume [239.9853] _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 [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.5000 0.2500 1 In In2 4 0.0000 0.0000 0.3951 1 ]

agm001631216

MgNd2

data_[Nd16Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.3057] _cell_length_b [9.3057] _cell_length_c [9.3057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Nd2Mg] _chemical_formula_sum '[Nd16 Mg8]' _cell_volume [805.8240] _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 [ Nd Nd0 16 0.1250 0.1250 0.6250 1 Mg Mg1 8 0.0000 0.0000 0.0000 1 ]

agm001453497

LiNiP2Zr

data_[Li1Zr1Ni1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1619] _cell_length_b [4.1619] _cell_length_c [4.4575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZrNiP2] _chemical_formula_sum '[Li1 Zr1 Ni1 P2]' _cell_volume [77.2105] _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 Zr Zr1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 P P3 2 0.0000 0.5000 0.0000 1 ]

agm004548478

AgCd2In2Li2

data_[Li6Cd6In6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9300] _cell_length_b [4.9300] _cell_length_c [20.5636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Cd2In2Ag] _chemical_formula_sum '[Li6 Cd6 In6 Ag3]' _cell_volume [432.8311] _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 6 0.0000 0.0000 0.1375 1 Cd Cd1 6 0.0000 0.0000 0.4311 1 In In2 6 0.0000 0.0000 0.2793 1 Ag Ag3 3 0.0000 0.0000 0.0000 1 ]

agm003703683

Pb7Pm12Tb

data_[Tb3Pm36Pb21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [15.8763] _cell_length_b [15.8763] _cell_length_c [8.9269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbPm12Pb7] _chemical_formula_sum '[Tb3 Pm36 Pb21]' _cell_volume [1948.6357] _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 [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Pm Pm1 18 0.0000 0.2766 0.0000 1 Pm Pm2 18 0.1096 0.5548 0.0517 1 Pb Pb3 18 0.1015 0.2030 0.7645 1 Pb Pb4 3 0.0000 0.0000 0.5000 1 ]

oqmd-2578198

CrHgIrTl

data_[Tl4Cr4Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6259] _cell_length_b [6.6259] _cell_length_c [6.6259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlCrHgIr] _chemical_formula_sum '[Tl4 Cr4 Hg4 Ir4]' _cell_volume [290.8897] _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 4 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]

agm001687462

CCl2PW

data_[P1W1C1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7455] _cell_length_b [4.7455] _cell_length_c [4.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PWCCl2] _chemical_formula_sum '[P1 W1 C1 Cl2]' _cell_volume [107.1835] _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 [ P P0 1 0.0000 0.0000 0.5000 1 W W1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]

agm004216283

Cd2PtSb

data_[Cd4Sb2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9292] _cell_length_b [8.8296] _cell_length_c [3.1844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cd2SbPt] _chemical_formula_sum '[Cd4 Sb2 Pt2]' _cell_volume [166.7085] _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 4 0.2500 0.2500 0.0000 1 Sb Sb1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 ]

agm005464454

LaRh4Zr

data_[La4Zr4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5551] _cell_length_b [7.5551] _cell_length_c [7.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaZrRh4] _chemical_formula_sum '[La4 Zr4 Rh16]' _cell_volume [431.2415] _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 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Rh Rh2 16 0.1245 0.1245 0.6245 1 ]

agm001741629

CuFFeO2

data_[Fe1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8359] _cell_length_b [3.8359] _cell_length_c [3.9324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeCuO2F] _chemical_formula_sum '[Fe1 Cu1 O2 F1]' _cell_volume [57.8619] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]

agm004823507

Ho2NaNpSe4

data_[Na1Ho2Np1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1287] _cell_length_b [4.0768] _cell_length_c [7.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaHo2NpSe4] _chemical_formula_sum '[Na1 Ho2 Np1 Se4]' _cell_volume [196.1907] _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 [ Na Na0 1 0.5000 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.5000 0.5000 1 Ho Ho2 1 0.5000 0.0000 0.5000 1 Np Np3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2471 0.0000 0.7410 1 Se Se5 2 0.2523 0.5000 0.2552 1 ]

agm001380539

LaLiMgSr

data_[Sr4Li4La4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1370] _cell_length_b [8.1370] _cell_length_c [8.1370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLiLaMg] _chemical_formula_sum '[Sr4 Li4 La4 Mg4]' _cell_volume [538.7480] _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 [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Li Li1 4 0.0000 0.0000 0.0000 1 La La2 4 0.2500 0.2500 0.2500 1 Mg Mg3 4 0.0000 0.0000 0.5000 1 ]

agm004156321

PtRe2Tc

data_[Re4Tc2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2156] _cell_length_b [2.7644] _cell_length_c [4.7756] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3966] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Re2TcPt] _chemical_formula_sum '[Re4 Tc2 Pt2]' _cell_volume [119.6635] _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 [ Re Re0 4 0.2459 0.5000 0.7381 1 Tc Tc1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]

agm002382959

Cu2K2S4Si

data_[K4Cu4Si2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9979] _cell_length_b [3.7157] _cell_length_c [7.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3404] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Cu2SiS4] _chemical_formula_sum '[K4 Cu4 Si2 S8]' _cell_volume [359.7320] _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 0.1373 0.0000 0.5611 1 Cu Cu1 4 0.1891 0.5000 0.9766 1 Si Si2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0163 0.5000 0.7938 1 S S4 4 0.1800 0.0000 0.1630 1 ]

agm004616957

Ac3CePr2Te6

data_[Ac6Ce2Pr4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.1832] _cell_length_b [4.6000] _cell_length_c [9.3215] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4974] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3Ce(PrTe3)2] _chemical_formula_sum '[Ac6 Ce2 Pr4 Te12]' _cell_volume [841.5223] _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 0.1673 0.0000 0.8331 1 Ac Ac1 2 0.0000 0.5000 0.5000 1 Ce Ce2 2 0.0000 0.5000 0.0000 1 Pr Pr3 4 0.1672 0.0000 0.3332 1 Te Te4 4 0.0026 0.0000 0.2416 1 Te Te5 4 0.1631 0.5000 0.0891 1 Te Te6 4 0.1691 0.5000 0.5762 1 ]

agm001554149

CuMoNb2Te

data_[Nb2Cu1Te1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8410] _cell_length_b [4.8410] _cell_length_c [4.7900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb2CuTeMo] _chemical_formula_sum '[Nb2 Cu1 Te1 Mo1]' _cell_volume [112.2562] _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 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Mo Mo3 1 0.0000 0.0000 0.0000 1 ]

agm005578694

Ag3Au2Tm3

data_[Tm3Ag3Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5348] _cell_length_b [7.5348] _cell_length_c [3.6123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Ag3Au2] _chemical_formula_sum '[Tm3 Ag3 Au2]' _cell_volume [177.6066] _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 3 0.0000 0.3991 0.5000 1 Ag Ag1 3 0.0000 0.7743 0.0000 1 Au Au2 2 0.3333 0.6667 0.0000 1 ]

mp-1519728

KO6PrSrW

data_[K4Sr4Pr4W4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5980] _cell_length_b [8.5980] _cell_length_c [8.5980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSrPrWO6] _chemical_formula_sum '[K4 Sr4 Pr4 W4 O24]' _cell_volume [635.6064] _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 [ K K0 4 0.2500 0.2500 0.7500 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Pr Pr2 4 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.5000 1 O O4 24 0.0000 0.0000 0.2729 1 ]