c-bone/lematerial_clean · Datasets at Hugging Face

Database stringlengths 6 13	Reduced Formula stringlengths 1 23	CIF stringlengths 760 15.5k
agm004676963	F9InMg2Rb3	data_[Rb3Mg2In1F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0414] _cell_length_b [6.0414] _cell_length_c [7.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Mg2InF9] _chemical_formula_sum '[Rb3 Mg2 In1 F9]' _cell_volume [235.9140] _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 0.3333 0.6667 0.6679 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Mg Mg2 2 0.3333 0.6667 0.1506 1 In In3 1 0.0000 0.0000 0.5000 1 F F4 6 0.1776 0.3553 0.3146 1 F F5 3 0.0000 0.5000 0.0000 1 ]
agm005852339	B2Ir2Na	data_[Na2B4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9486] _cell_length_b [3.9486] _cell_length_c [10.2824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(BIr)2] _chemical_formula_sum '[Na2 B4 Ir4]' _cell_volume [160.3140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.3192 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
agm002913877	CTe2Zn2	data_[Zn4Te4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1238] _cell_length_b [4.1238] _cell_length_c [14.3622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn2Te2C] _chemical_formula_sum '[Zn4 Te4 C2]' _cell_volume [244.2364] _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 [ Zn Zn0 4 0.0000 0.5000 0.2500 1 Te Te1 4 0.0000 0.0000 0.3743 1 C C2 2 0.0000 0.0000 0.0000 1 ]
agm001840218	AcPdRh	data_[Ac2Pd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8657] _cell_length_b [3.8657] _cell_length_c [8.7645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcPdRh] _chemical_formula_sum '[Ac2 Pd2 Rh2]' _cell_volume [130.9701] _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 2 0.0000 0.0000 0.6145 1 Pd Pd1 2 0.0000 0.0000 0.9444 1 Rh Rh2 2 0.0000 0.0000 0.2910 1 ]
agm004930097	Cl6Cs2CuDy	data_[Cs4Dy2Cu2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.0488] _cell_length_b [8.0488] _cell_length_c [9.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2DyCuCl6] _chemical_formula_sum '[Cs4 Dy2 Cu2 Cl12]' _cell_volume [629.6414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2308 0.2308 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.2753 1 ]
agm003439413	Al2MgSm3	data_[Sm3Mg1Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6957] _cell_length_b [3.6957] _cell_length_c [11.4777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm3MgAl2] _chemical_formula_sum '[Sm3 Mg1 Al2]' _cell_volume [156.7665] _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 2 0.0000 0.0000 0.3202 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 Al Al3 2 0.5000 0.5000 0.1640 1 ]
agm001364761	CoGaLaSm	data_[La4Sm4Ga4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2346] _cell_length_b [7.2346] _cell_length_c [7.2346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSmGaCo] _chemical_formula_sum '[La4 Sm4 Ga4 Co4]' _cell_volume [378.6617] _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 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.0000 0.5000 1 ]
oqmd-2348264	Ag2AsHg	data_[Ag8Hg4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7881] _cell_length_b [6.7881] _cell_length_c [6.7881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ag2HgAs] _chemical_formula_sum '[Ag8 Hg4 As4]' _cell_volume [312.7841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.5000 1 ]
agm005592422	PmPr2Tb3	data_[Tb12Pm4Pr8] 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 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.6017] _cell_length_b [3.5323] _cell_length_c [10.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6041] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3PmPr2] _chemical_formula_sum '[Tb12 Pm4 Pr8]' _cell_volume [824.1982] _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 [ Tb Tb0 4 0.0588 0.5000 0.4466 1 Tb Tb1 4 0.0691 0.0000 0.7630 1 Tb Tb2 4 0.1946 0.5000 0.7153 1 Pr Pr3 4 0.0671 0.0000 0.1379 1 Pm Pm4 4 0.1881 0.5000 0.0358 1 Pr Pr5 4 0.1907 0.5000 0.3710 1 ]
agm003899113	TaTc	data_[Ta6Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8412] _cell_length_b [2.8412] _cell_length_c [28.5181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaTc] _chemical_formula_sum '[Ta6 Tc6]' _cell_volume [199.3681] _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 [ Ta Ta0 6 0.0000 0.0000 0.1212 1 Tc Tc1 6 0.0000 0.0000 0.3697 1 ]
agm003614476	Bi2HoNd	data_[Nd3Ho3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5393] _cell_length_b [4.5393] _cell_length_c [22.1887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdHoBi2] _chemical_formula_sum '[Nd3 Ho3 Bi6]' _cell_volume [395.9572] _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 [ Nd Nd0 3 -0.0000 -0.0000 0.5000 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.2534 1 ]
agm003976648	InRhTl2	data_[Tl4In2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5659] _cell_length_b [4.5659] _cell_length_c [8.6285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Tl2InRh] _chemical_formula_sum '[Tl4 In2 Rh2]' _cell_volume [179.8856] _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 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.7500 1 In In2 2 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
agm005914080	ErPm4Pr3	data_[Pm8Pr6Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [25.6483] _cell_length_b [3.5080] _cell_length_c [6.2837] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4Pr3Er] _chemical_formula_sum '[Pm8 Pr6 Er2]' _cell_volume [563.1191] _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 [ Pm Pm0 4 0.1056 0.0000 0.2403 1 Pr Pr1 4 0.1443 0.0000 0.7551 1 Pm Pm2 4 0.2213 0.5000 0.2376 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Er Er4 2 0.0000 0.5000 0.0000 1 ]
agm001597294	BaBr2HfV	data_[Ba1Hf1V1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9966] _cell_length_b [4.9966] _cell_length_c [6.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHfVBr2] _chemical_formula_sum '[Ba1 Hf1 V1 Br2]' _cell_volume [156.3226] _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 [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm005969744	DyNd3Sm6	data_[Nd6Sm12Dy2] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5297] _cell_length_b [7.0511] _cell_length_c [8.8471] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5546] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Sm6Dy] _chemical_formula_sum '[Nd6 Sm12 Dy2]' _cell_volume [702.0533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0356 0.5000 0.8401 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Sm Sm2 8 0.2460 0.2721 0.1895 1 Sm Sm3 4 0.1632 0.5000 0.4931 1 Dy Dy4 2 0.0000 0.0000 0.5000 1 ]
agm003413908	Ac2CeGe3	data_[Ac4Ce2Ge6] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5388] _cell_length_b [6.3148] _cell_length_c [13.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac2CeGe3] _chemical_formula_sum '[Ac4 Ce2 Ge6]' _cell_volume [379.8583] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.1724 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.1449 1 Ge Ge3 2 0.0000 0.0000 0.5000 1 ]
agm002233064	GdIrP	data_[Gd4P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7993] _cell_length_b [4.0880] _cell_length_c [7.5947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [GdPIr] _chemical_formula_sum '[Gd4 P4 Ir4]' _cell_volume [211.0962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0184 0.7500 0.6804 1 P P1 4 0.2181 0.2500 0.8853 1 Ir Ir2 4 0.1509 0.7500 0.0602 1 ]
agm002857971	NPtRh2	data_[Pt4Rh8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0917] _cell_length_b [6.0917] _cell_length_c [6.0786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [PtRh2N] _chemical_formula_sum '[Pt4 Rh8 N4]' _cell_volume [225.5708] _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 [ Rh Rh0 8 0.1446 0.7500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm002920605	FNb2P2	data_[Nb4P4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3751] _cell_length_b [4.3751] _cell_length_c [9.3238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb2P2F] _chemical_formula_sum '[Nb4 P4 F2]' _cell_volume [178.4701] _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 [ Nb Nb0 4 0.0000 0.5000 0.2500 1 P P1 4 0.0000 0.0000 0.3758 1 F F2 2 0.0000 0.0000 0.0000 1 ]
agm003768878	InLa6Mg	data_[La18Mg3In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.1866] _cell_length_b [9.1866] _cell_length_c [11.2488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La6MgIn] _chemical_formula_sum '[La18 Mg3 In3]' _cell_volume [822.1415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0134 0.2538 0.2502 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 In In2 3 -0.0000 0.0000 0.5000 1 ]
agm006066681	Ni6Ti5Zn	data_[Ti10Zn2Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2203] _cell_length_b [6.0255] _cell_length_c [12.7409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti5ZnNi6] _chemical_formula_sum '[Ti10 Zn2 Ni12]' _cell_volume [323.9972] _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 4 0.0000 0.0000 0.3309 1 Ti Ti1 4 0.0000 0.5000 0.3454 1 Ti Ti2 2 0.0000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Ni Ni4 8 0.0000 0.2656 0.1799 1 Ni Ni5 4 0.0000 0.2224 0.5000 1 ]
agm003602296	BeRhY	data_[Y4Be4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8131] _cell_length_b [4.1347] _cell_length_c [7.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YBeRh] _chemical_formula_sum '[Y4 Be4 Rh4]' _cell_volume [203.7810] _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 0.0052 0.7500 0.6941 1 Be Be1 4 0.1802 0.7500 0.0883 1 Rh Rh2 4 0.1719 0.2500 0.9290 1 ]
oqmd-4361933	LuUZn	data_[Lu4U4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7071] _cell_length_b [6.7071] _cell_length_c [6.7071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuUZn] _chemical_formula_sum '[Lu4 U4 Zn4]' _cell_volume [301.7226] _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 [ Lu Lu0 4 0.2500 0.2500 0.7500 1 U U1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
agm005172929	HfP2Rh5Th	data_[Hf1Th1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0763] _cell_length_b [4.0763] _cell_length_c [10.1530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfThP2Rh5] _chemical_formula_sum '[Hf1 Th1 P2 Rh5]' _cell_volume [168.7021] _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 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 P P2 2 0.5000 0.5000 0.2749 1 Rh Rh3 4 0.0000 0.5000 0.1781 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
agm005865044	Dy2Mg2Nd	data_[Nd4Dy8Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7691] _cell_length_b [27.9695] _cell_length_c [5.5020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd(DyMg)2] _chemical_formula_sum '[Nd4 Dy8 Mg8]' _cell_volume [580.0188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1512 0.7500 1 Dy Dy1 4 0.0000 0.0439 0.2500 1 Dy Dy2 4 0.0000 0.2366 0.2500 1 Mg Mg3 4 0.0000 0.3607 0.7500 1 Mg Mg4 4 0.0000 0.4483 0.2500 1 ]
agm003764202	F6ThZn	data_[Th2Zn2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5148] _cell_length_b [8.0080] _cell_length_c [5.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ThZnF6] _chemical_formula_sum '[Th2 Zn2 F12]' _cell_volume [233.6038] _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 [ Th Th0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.5000 1 F F2 8 0.1951 0.3381 0.7736 1 F F3 4 0.2151 0.0000 0.6848 1 ]
agm001225802	NdSmSn2	data_[Nd1Sm1Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9693] _cell_length_b [4.9693] _cell_length_c [4.5520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdSmSn2] _chemical_formula_sum '[Nd1 Sm1 Sn2]' _cell_volume [112.4044] _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 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 ]
agm1000015390	NRh	data_[Rh3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [18.7646] _cell_length_b [2.7180] _cell_length_c [18.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [RhN] _chemical_formula_sum '[Rh3 N3]' _cell_volume [828.8293] _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 [ Rh Rh0 1 0.0136 0.0000 0.6466 1 Rh Rh1 1 0.0148 0.5000 0.3936 1 Rh Rh2 1 0.9210 0.0000 0.4344 1 N N3 1 0.1173 0.0000 0.6937 1 N N4 1 0.9377 0.0000 0.5345 1 N N5 1 0.9956 0.5000 0.2972 1 ]
oqmd-3275920	CuOPbTe	data_[Cu2Te2Pb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3973] _cell_length_b [3.3973] _cell_length_c [15.9563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CuTePbO] _chemical_formula_sum '[Cu2 Te2 Pb2 O2]' _cell_volume [159.4851] _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 [ Cu Cu0 2 0.3333 0.6667 0.2672 1 Te Te1 2 0.3333 0.6667 0.6506 1 Pb Pb2 2 0.0000 0.0000 0.4541 1 O O3 2 0.0000 0.0000 0.3159 1 ]
agm002469981	FPt3Zr	data_[Zr1Pt3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9965] _cell_length_b [4.9965] _cell_length_c [4.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrPt3F] _chemical_formula_sum '[Zr1 Pt3 F1]' _cell_volume [124.7382] _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 [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
agm006031912	Co4Ga5Ti	data_[Ti1Ga5Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8538] _cell_length_b [2.8538] _cell_length_c [15.6025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiGa5Co4] _chemical_formula_sum '[Ti1 Ga5 Co4]' _cell_volume [127.0693] _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 [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.5000 0.5000 0.1235 1 Ga Ga2 2 0.5000 0.5000 0.3116 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Co Co4 2 0.0000 0.0000 0.2192 1 Co Co5 2 0.0000 0.0000 0.4065 1 ]
agm003756500	CdNa4Sb	data_[Na8Cd2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7530] _cell_length_b [10.0842] _cell_length_c [5.8477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na4CdSb] _chemical_formula_sum '[Na8 Cd2 Sb2]' _cell_volume [339.2505] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1617 0.0000 1 Na Na1 4 0.0000 0.3454 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.0000 1 ]
agm006059768	Dy7LaSm4	data_[La1Sm4Dy7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2731] _cell_length_b [7.2389] _cell_length_c [8.9236] _cell_angle_alpha [89.9525] _cell_angle_beta [76.4517] _cell_angle_gamma [89.9681] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LaSm4Dy7] _chemical_formula_sum '[La1 Sm4 Dy7]' _cell_volume [393.9494] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Sm Sm1 2 0.2217 0.4999 0.3327 1 Sm Sm2 2 0.2786 0.7499 0.6647 1 Dy Dy3 2 0.2221 0.9999 0.3340 1 Dy Dy4 2 0.2785 0.2498 0.6658 1 Dy Dy5 2 0.4994 0.2501 0.9997 1 Dy Dy6 1 0.0000 0.5000 0.0000 1 ]
agm004662400	Ag3Br6HfI2	data_[Hf2Ag6I4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6244] _cell_length_b [8.1217] _cell_length_c [6.5545] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8255] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfAg3(IBr3)2] _chemical_formula_sum '[Hf2 Ag6 I4 Br12]' _cell_volume [772.9829] _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 [ Hf Hf0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.2500 0.2500 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 I I3 4 0.1734 0.5000 0.2344 1 Br Br4 8 0.0821 0.2309 0.7363 1 Br Br5 4 0.1369 0.0000 0.2705 1 ]
agm003648619	Dy5TlTm4	data_[Dy10Tm8Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [10.2038] _cell_length_b [10.2038] _cell_length_c [6.1445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Dy5Tm4Tl] _chemical_formula_sum '[Dy10 Tm8 Tl2]' _cell_volume [639.7425] _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 8 0.1457 0.7709 0.9622 1 Dy Dy1 2 0.0000 0.0000 0.6439 1 Tm Tm2 8 0.0451 0.6514 0.4595 1 Tl Tl3 2 0.0000 0.0000 0.1797 1 ]
agm003627470	MgN2Pu	data_[Pu2Mg2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.3733] _cell_length_b [3.3733] _cell_length_c [9.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuMgN2] _chemical_formula_sum '[Pu2 Mg2 N4]' _cell_volume [104.0195] _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 [ Pu Pu0 2 0.0000 0.5000 0.6435 1 Mg Mg1 2 0.0000 0.5000 0.1081 1 N N2 2 0.0000 0.5000 0.3856 1 N N3 2 0.0000 0.5000 0.8738 1 ]
agm005431260	LiMo4Os	data_[Li4Mo16Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2908] _cell_length_b [7.2908] _cell_length_c [7.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMo4Os] _chemical_formula_sum '[Li4 Mo16 Os4]' _cell_volume [387.5493] _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 0.0000 0.0000 0.0000 1 Mo Mo1 16 0.1257 0.1257 0.3743 1 Os Os2 4 0.2500 0.2500 0.7500 1 ]
agm003681352	Pr8Tm5Y	data_[Pr16Y2Tm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.7224] _cell_length_b [9.7224] _cell_length_c [10.3584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Pr8YTm5] _chemical_formula_sum '[Pr16 Y2 Tm10]' _cell_volume [979.1307] _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 8 0.0684 0.6720 0.4053 1 Pr Pr1 8 0.0906 0.8233 0.7473 1 Y Y2 2 0.0000 0.5000 0.7500 1 Tm Tm3 8 0.1088 0.7977 0.0728 1 Tm Tm4 2 0.0000 0.0000 0.5000 1 ]
agm002955943	AlCr2Y2	data_[Y4Al2Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8531] _cell_length_b [6.8531] _cell_length_c [4.3922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2AlCr2] _chemical_formula_sum '[Y4 Al2 Cr4]' _cell_volume [206.2825] _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 4 0.1877 0.6877 0.5000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0989 0.4011 0.0000 1 ]
agm005647409	HPaSi	data_[Pa4Si4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0198] _cell_length_b [10.7927] _cell_length_c [4.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PaSiH] _chemical_formula_sum '[Pa4 Si4 H4]' _cell_volume [175.5631] _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 [ Pa Pa0 4 0.0000 0.1473 0.7500 1 Si Si1 4 0.0000 0.4347 0.7500 1 H H2 4 0.0000 0.2494 0.2500 1 ]
agm003141200	BaLaSc	data_[Ba2La2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3869] _cell_length_b [5.7681] _cell_length_c [6.9652] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5763] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaLaSc] _chemical_formula_sum '[Ba2 La2 Sc2]' _cell_volume [229.4900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3030 0.2500 0.9981 1 La La1 2 0.0354 0.2500 0.3766 1 Sc Sc2 2 0.3596 0.7500 0.3968 1 ]
mp-777768	B8FeLi8Mn7O24	data_[Li8Mn7Fe1B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9609] _cell_length_b [8.0747] _cell_length_c [8.3050] _cell_angle_alpha [80.4678] _cell_angle_beta [79.2718] _cell_angle_gamma [81.6651] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li8Mn7Fe(BO3)8] _chemical_formula_sum '[Li8 Mn7 Fe1 B8 O24]' _cell_volume [513.6927] _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 0.1973 0.3476 0.7810 1 Li Li1 1 0.1981 0.8497 0.2835 1 Li Li2 1 0.3022 0.6514 0.7177 1 Li Li3 1 0.3031 0.1507 0.2201 1 Li Li4 1 0.6970 0.3481 0.2817 1 Li Li5 1 0.6970 0.8488 0.7814 1 Li Li6 1 0.8028 0.1513 0.7181 1 Li Li7 1 0.8034 0.6512 0.2187 1 Mn Mn8 1 0.1774 0.5087 0.0797 1 Mn Mn9 1 0.3224 0.9913 0.9178 1 Mn Mn10 1 0.3237 0.4924 0.4195 1 Mn Mn11 1 0.6763 0.5083 0.5809 1 Mn Mn12 1 0.6766 0.0086 0.0804 1 Mn Mn13 1 0.8229 0.9892 0.4195 1 Mn Mn14 1 0.8236 0.4914 0.9193 1 Fe Fe15 1 0.1726 0.0116 0.5817 1 B B16 1 0.0019 0.8329 0.9016 1 B B17 1 0.0040 0.3314 0.4044 1 B B18 1 0.4974 0.1674 0.5950 1 B B19 1 0.4986 0.6686 0.0959 1 B B20 1 0.4997 0.8325 0.4061 1 B B21 1 0.5017 0.3317 0.9039 1 B B22 1 0.9984 0.6681 0.5961 1 B B23 1 0.9988 0.1678 0.0964 1 O O24 1 0.0263 0.3134 0.9836 1 O O25 1 0.0264 0.8129 0.4827 1 O O26 1 0.1319 0.5426 0.6229 1 O O27 1 0.1329 0.0428 0.1224 1 O O28 1 0.1659 0.8492 0.8066 1 O O29 1 0.1678 0.3483 0.3107 1 O O30 1 0.3324 0.1510 0.6869 1 O O31 1 0.3336 0.6528 0.1882 1 O O32 1 0.3656 0.9576 0.3830 1 O O33 1 0.3680 0.4569 0.8764 1 O O34 1 0.4734 0.1867 0.0171 1 O O35 1 0.4734 0.6857 0.5174 1 O O36 1 0.5257 0.3133 0.4829 1 O O37 1 0.5260 0.8138 0.9825 1 O O38 1 0.6325 0.0435 0.6222 1 O O39 1 0.6330 0.5438 0.1228 1 O O40 1 0.6645 0.8481 0.3119 1 O O41 1 0.6670 0.3473 0.8119 1 O O42 1 0.8330 0.6525 0.6883 1 O O43 1 0.8338 0.1518 0.1892 1 O O44 1 0.8673 0.9577 0.8770 1 O O45 1 0.8681 0.4541 0.3787 1 O O46 1 0.9754 0.6878 0.0156 1 O O47 1 0.9794 0.1856 0.5188 1 ]
agm003964194	BrRh2W	data_[Rh8W4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3058] _cell_length_b [6.3058] _cell_length_c [6.3058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Rh2WBr] _chemical_formula_sum '[Rh8 W4 Br4]' _cell_volume [250.7408] _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 [ Rh Rh0 4 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2500 0.2500 0.2500 1 W W2 4 0.2500 0.2500 0.7500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
agm006045379	SY4Zn2	data_[Y8Zn4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6051] _cell_length_b [3.9144] _cell_length_c [8.6257] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1265] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y4Zn2S] _chemical_formula_sum '[Y8 Zn4 S2]' _cell_volume [348.0990] _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 4 0.0915 0.0000 0.3759 1 Y Y1 4 0.1727 0.5000 0.0838 1 Zn Zn2 4 0.1144 0.5000 0.6713 1 S S3 2 0.0000 0.0000 0.0000 1 ]
agm005090288	Cl6HoRbV	data_[Rb2Ho2V2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.6515] _cell_length_b [6.6515] _cell_length_c [14.9333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbHoVCl6] _chemical_formula_sum '[Rb2 Ho2 V2 Cl12]' _cell_volume [572.1677] _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 Ho Ho1 2 0.3333 0.6667 0.7500 1 V V2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0161 0.3759 0.1517 1 ]
agm003856664	Br2Te	data_[Te2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4922] _cell_length_b [3.4922] _cell_length_c [14.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TeBr2] _chemical_formula_sum '[Te2 Br4]' _cell_volume [173.1816] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.0000 1 Br Br1 4 0.0000 0.0000 0.3587 1 ]
agm004838008	AsI2La4N	data_[La4As1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3016] _cell_length_b [4.1094] _cell_length_c [8.1997] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4AsI2N] _chemical_formula_sum '[La4 As1 I2 N1]' _cell_volume [235.4824] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2731 0.5000 0.1842 1 La La1 2 0.3030 0.0000 0.8212 1 As As2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.5000 0.5000 1 I I4 1 0.5000 0.0000 0.5000 1 N N5 1 0.5000 0.5000 0.0000 1 ]
agm002332571	CoNi2Pt	data_[Co1Ni2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6598] _cell_length_b [3.6598] _cell_length_c [3.6688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoNi2Pt] _chemical_formula_sum '[Co1 Ni2 Pt1]' _cell_volume [49.1410] _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 0.5000 0.5000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
agm003934945	ClLaSe2	data_[La1Se2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8928] _cell_length_b [3.8928] _cell_length_c [7.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSe2Cl] _chemical_formula_sum '[La1 Se2 Cl1]' _cell_volume [114.3063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.7633 1 Se Se1 1 0.0000 0.0000 0.0373 1 Se Se2 1 0.5000 0.5000 0.1251 1 Cl Cl3 1 0.0000 0.0000 0.5744 1 ]
agm001952377	Bi2GaSc	data_[Sc3Ga3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6747] _cell_length_b [4.6747] _cell_length_c [24.4487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScGaBi2] _chemical_formula_sum '[Sc3 Ga3 Bi6]' _cell_volume [462.7022] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.1094 1 ]
agm001372348	GdLaPrZn	data_[La4Pr4Gd4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7979] _cell_length_b [7.7979] _cell_length_c [7.7979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPrGdZn] _chemical_formula_sum '[La4 Pr4 Gd4 Zn4]' _cell_volume [474.1678] _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 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
agm003384695	Dy3Pu4S8	data_[Dy6Pu8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0975] _cell_length_b [11.1097] _cell_length_c [7.8446] _cell_angle_alpha [90.0000] _cell_angle_beta [134.8487] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3(PuS2)4] _chemical_formula_sum '[Dy6 Pu8 S16]' _cell_volume [685.6872] _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 4 0.2500 0.2500 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.5000 1 Pu Pu2 4 0.2500 0.2500 0.5000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 Pu Pu4 2 0.0000 0.5000 0.5000 1 S S5 4 0.0000 0.2493 0.5000 1 S S6 4 0.0000 0.2499 0.0000 1 S S7 4 0.2481 0.0000 0.4974 1 S S8 4 0.2497 0.0000 0.9960 1 ]
agm004882619	KP2PaSe8	data_[K3Pa3P6Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.5355] _cell_length_b [6.5355] _cell_length_c [29.4566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KPa(PSe4)2] _chemical_formula_sum '[K3 Pa3 P6 Se24]' _cell_volume [1089.6212] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.2530 1 Se Se3 18 0.0068 0.6512 0.0544 1 Se Se4 6 0.0000 0.0000 0.1809 1 ]
agm001930527	NdPt2Si	data_[Nd3Si3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1945] _cell_length_b [4.1945] _cell_length_c [15.7594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdSiPt2] _chemical_formula_sum '[Nd3 Si3 Pt6]' _cell_volume [240.1253] _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 [ Nd Nd0 3 -0.0000 -0.0000 0.5000 1 Si Si1 3 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.2900 1 ]
oqmd-8871514	LiSe3SrY	data_[Sr4Li4Y4Se12] 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 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1626] _cell_length_b [13.6047] _cell_length_c [10.7201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrLiYSe3] _chemical_formula_sum '[Sr4 Li4 Y4 Se12]' _cell_volume [607.0828] _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 0.0000 0.2494 0.2500 1 Li Li1 4 0.0000 0.4756 0.7500 1 Y Y2 4 0.0000 0.0000 0.0000 1 Se Se3 8 0.0000 0.3631 0.5657 1 Se Se4 4 0.0000 0.0794 0.7500 1 ]
agm002009628	Hg2INd	data_[Nd3Hg6I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9449] _cell_length_b [3.9449] _cell_length_c [32.7513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdHg2I] _chemical_formula_sum '[Nd3 Hg6 I3]' _cell_volume [441.3975] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Hg Hg1 6 0.0000 0.0000 0.0949 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]
agm005691116	AcEr6La2	data_[Ac2La4Er12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1743] _cell_length_b [6.8043] _cell_length_c [8.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4584] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac(LaEr3)2] _chemical_formula_sum '[Ac2 La4 Er12]' _cell_volume [633.8805] _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 [ La La0 4 0.2433 0.5000 0.1896 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Er Er2 8 0.0976 0.2385 0.4017 1 Er Er3 4 0.1768 0.5000 0.7540 1 ]
agm004142449	InSb2Tc	data_[In2Tc2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6553] _cell_length_b [3.7237] _cell_length_c [10.2537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [InTcSb2] _chemical_formula_sum '[In2 Tc2 Sb4]' _cell_volume [177.7461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.5000 0.0000 0.4551 1 Tc Tc1 2 0.0000 0.0000 0.2998 1 Sb Sb2 2 0.0000 0.0000 0.0173 1 Sb Sb3 2 0.5000 0.0000 0.7291 1 ]
agm004330750	SbTa	data_[Ta2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2112] _cell_length_b [4.2112] _cell_length_c [6.2571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TaSb] _chemical_formula_sum '[Ta2 Sb2]' _cell_volume [110.9665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.7019 1 ]
agm004432438	TeY3	data_[Y3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5012] _cell_length_b [5.5012] _cell_length_c [3.8445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y3Te] _chemical_formula_sum '[Y3 Te1]' _cell_volume [116.3483] _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 [ Y Y0 2 0.0000 0.5000 0.5000 1 Y Y1 1 0.5000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
agm006044682	Ac8CaPt4	data_[Ca2Ac16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.4509] _cell_length_b [4.4166] _cell_length_c [14.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [130.7063] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca(Ac2Pt)4] _chemical_formula_sum '[Ca2 Ac16 Pt8]' _cell_volume [1036.9918] _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 0.5000 1 Ac Ac1 4 0.0420 0.0000 0.2485 1 Ac Ac2 4 0.1281 0.5000 0.0858 1 Ac Ac3 4 0.1671 0.5000 0.8382 1 Ac Ac4 4 0.2075 0.5000 0.5765 1 Pt Pt5 4 0.1453 0.0000 0.9593 1 Pt Pt6 4 0.1653 0.5000 0.3297 1 ]
agm004906431	AcBi2O8Pb	data_[Ac2Bi4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2748] _cell_length_b [7.5597] _cell_length_c [7.1745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcBi2PbO8] _chemical_formula_sum '[Ac2 Bi4 Pb2 O16]' _cell_volume [394.5608] _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 2 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.5000 0.2419 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2024 0.0000 0.2263 1 O O4 4 0.0000 0.3099 0.0000 1 O O5 4 0.0000 0.3280 0.5000 1 ]
oqmd-9896874	AgHg2InPr3Ru2	data_[Pr6In2Ag2Hg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0498] _cell_length_b [13.5504] _cell_length_c [7.7369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Pr3InAg(HgRu)2] _chemical_formula_sum '[Pr6 In2 Ag2 Hg4 Ru4]' _cell_volume [424.5709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2079 0.7908 1 Pr Pr1 2 0.0000 0.0000 0.4081 1 In In2 2 0.5000 0.0000 0.7347 1 Ag Ag3 2 0.0000 0.0000 0.9925 1 Hg Hg4 4 0.5000 0.1329 0.1319 1 Ru Ru5 4 0.5000 0.1623 0.5096 1 ]
oqmd-9666058	GdGeOP	data_[Gd2Ge2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0589] _cell_length_b [4.0589] _cell_length_c [8.9433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdGePO] _chemical_formula_sum '[Gd2 Ge2 P2 O2]' _cell_volume [147.3351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.5000 0.1185 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.6895 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm003154912	PbPuTi	data_[Pu2Ti2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2111] _cell_length_b [3.2111] _cell_length_c [13.7590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuTiPb] _chemical_formula_sum '[Pu2 Ti2 Pb2]' _cell_volume [141.8732] _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 [ Pu Pu0 2 0.0000 0.0000 0.3222 1 Ti Ti1 2 0.0000 0.0000 0.6666 1 Pb Pb2 2 0.0000 0.0000 0.0111 1 ]
agm005720745	Ho4Tb6Y19	data_[Tb12Y38Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [12.4590] _cell_length_b [12.4590] _cell_length_c [12.4590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [197] _chemical_formula_structural [Tb6Y19Ho4] _chemical_formula_sum '[Tb12 Y38 Ho8]' _cell_volume [1933.9742] _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 [ Tb Tb0 12 0.0000 0.3760 0.5000 1 Y Y1 24 0.0620 0.2637 0.2798 1 Y Y2 12 0.0000 0.0000 0.2592 1 Y Y3 2 0.0000 0.0000 0.0000 1 Ho Ho4 8 0.1792 0.1792 0.8208 1 ]
agm001713070	I2IrSbTc	data_[Tc1Sb1Ir1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2842] _cell_length_b [5.2842] _cell_length_c [5.1314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSbIrI2] _chemical_formula_sum '[Tc1 Sb1 Ir1 I2]' _cell_volume [143.2801] _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 [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm004592568	Au7InSb2Sn2	data_[In2Sn4Sb4Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1626] _cell_length_b [4.1626] _cell_length_c [33.1106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [InSn2Sb2Au7] _chemical_formula_sum '[In2 Sn4 Sb4 Au14]' _cell_volume [573.7228] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3772 1 Sb Sb2 4 0.0000 0.0000 0.2132 1 Au Au3 8 0.0000 0.5000 0.0669 1 Au Au4 4 0.0000 0.0000 0.2955 1 Au Au5 2 0.0000 0.0000 0.5000 1 ]
agm004149122	Ca2FeSb	data_[Ca4Fe2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3818] _cell_length_b [4.3678] _cell_length_c [11.4784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca2FeSb] _chemical_formula_sum '[Ca4 Fe2 Sb2]' _cell_volume [219.6842] _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 0.8953 1 Ca Ca1 2 0.5000 0.0000 0.6056 1 Fe Fe2 2 0.0000 0.0000 0.1843 1 Sb Sb3 2 0.5000 0.0000 0.3141 1 ]
agm003730246	InK3Tl	data_[K12Tl4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5861] _cell_length_b [11.1674] _cell_length_c [8.7028] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3TlIn] _chemical_formula_sum '[K12 Tl4 In4]' _cell_volume [983.4624] _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 8 0.2110 0.1908 0.1946 1 K K1 4 0.0472 0.5000 0.2713 1 Tl Tl2 4 0.0863 0.0000 0.4140 1 In In3 4 0.2091 0.0000 0.8417 1 ]
agm004694802	Ce3IrNa3S8	data_[Na9Ce9Ir3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9124] _cell_length_b [7.9124] _cell_length_c [20.3510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Ce3IrS8] _chemical_formula_sum '[Na9 Ce9 Ir3 S24]' _cell_volume [1103.3992] _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 [ Na Na0 9 0.0000 0.5000 0.5000 1 Ce Ce1 9 0.0000 0.5000 0.0000 1 Ir Ir2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0383 0.5192 0.7369 1 S S4 6 0.0000 0.0000 0.2551 1 ]
agm005005607	AgAs2BaSi	data_[Ba4Si4Ag4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.0981] _cell_length_b [13.0626] _cell_length_c [6.8100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [BaSiAgAs2] _chemical_formula_sum '[Ba4 Si4 Ag4 As8]' _cell_volume [542.4621] _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 0.0000 0.2500 0.7661 1 Si Si1 4 0.2500 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 As As3 8 0.0000 0.1094 0.1953 1 ]
agm001424419	InMnSi2Zr	data_[Zr1Mn1In1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0526] _cell_length_b [5.0526] _cell_length_c [5.5116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrMnInSi2] _chemical_formula_sum '[Zr1 Mn1 In1 Si2]' _cell_volume [140.7036] _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 [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.5000 1 Si Si3 2 0.0000 0.5000 0.0000 1 ]
agm001614950	AuCd2KLi	data_[K1Li1Cd2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3834] _cell_length_b [5.3834] _cell_length_c [5.1279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLiCd2Au] _chemical_formula_sum '[K1 Li1 Cd2 Au1]' _cell_volume [148.6113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
agm006137462	N6SrTh5	data_[Sr2Th10N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3657] _cell_length_b [11.0207] _cell_length_c [6.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTh5N6] _chemical_formula_sum '[Sr2 Th10 N12]' _cell_volume [421.5355] _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 [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.1655 0.5000 1 Th Th2 4 0.0000 0.3333 0.0000 1 Th Th3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2383 0.3254 0.7396 1 N N5 4 0.2345 0.5000 0.2542 1 ]
agm005066791	Br5CuRbTb	data_[Rb4Tb4Cu4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4082] _cell_length_b [12.5036] _cell_length_c [10.5932] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbTbCuBr5] _chemical_formula_sum '[Rb4 Tb4 Cu4 Br20]' _cell_volume [1145.5523] _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 [ Rb Rb0 4 0.0000 0.3523 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.3098 0.7500 1 Br Br3 8 0.1076 0.2043 0.6112 1 Br Br4 8 0.1934 0.4273 0.9272 1 Br Br5 4 0.0000 0.0786 0.2500 1 ]
agm004852870	AlMg2NaTe4	data_[Na2Mg4Al2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.5670] _cell_length_b [7.8022] _cell_length_c [7.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [NaMg2AlTe4] _chemical_formula_sum '[Na2 Mg4 Al2 Te8]' _cell_volume [559.9297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.3439 0.4925 1 Mg Mg1 4 0.2460 0.1708 0.0002 1 Al Al2 2 0.0000 0.6829 0.9996 1 Te Te3 4 0.2275 0.8306 0.8756 1 Te Te4 2 0.0000 0.3544 0.9050 1 Te Te5 2 0.0000 0.7125 0.3512 1 ]
agm006095442	Au10InLi6	data_[Li6In1Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.7815] _cell_length_b [7.7815] _cell_length_c [5.4861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Li6InAu10] _chemical_formula_sum '[Li6 In1 Au10]' _cell_volume [287.6891] _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 6 0.0000 0.3702 0.3018 1 In In1 1 0.0000 0.0000 0.5000 1 Au Au2 6 0.0000 0.2916 0.8149 1 Au Au3 2 0.3333 0.6667 0.5000 1 Au Au4 2 0.3333 0.6667 0.0000 1 ]
agm002814248	Cl2NbPd	data_[Nb4Pd4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1265] _cell_length_b [6.1265] _cell_length_c [9.9139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbPdCl2] _chemical_formula_sum '[Nb4 Pd4 Cl8]' _cell_volume [372.1049] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2443 0.2500 0.6250 1 ]
agm005086578	CuF6MoZn	data_[Zn2Cu2Mo2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.5309] _cell_length_b [5.5309] _cell_length_c [9.2112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZnCuMoF6] _chemical_formula_sum '[Zn2 Cu2 Mo2 F12]' _cell_volume [244.0271] _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 [ Zn Zn0 2 0.3333 0.6667 0.7500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.3333 0.6667 0.2500 1 F F3 12 0.0045 0.3513 0.6335 1 ]
agm004349548	CrCu2Pb	data_[Cr3Cu6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1909] _cell_length_b [3.1909] _cell_length_c [24.7247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrCu2Pb] _chemical_formula_sum '[Cr3 Cu6 Pb3]' _cell_volume [218.0155] _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 [ Cr Cr0 3 0.0000 0.0000 0.7373 1 Cu Cu1 3 0.0000 0.0000 0.2618 1 Cu Cu2 3 0.0000 0.0000 0.9965 1 Pb Pb3 3 0.0000 0.0000 0.5044 1 ]
oqmd-5005570	CeCuGeSTe2	data_[Ce4Cu4Ge4Te8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1085] _cell_length_b [14.4744] _cell_length_c [10.8169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeCuGeTe2S] _chemical_formula_sum '[Ce4 Cu4 Ge4 Te8 S4]' _cell_volume [643.2676] _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 Cu Cu1 4 0.0000 0.4788 0.2500 1 Ge Ge2 4 0.0000 0.2336 0.7500 1 Te Te3 8 0.0000 0.3407 0.0776 1 S S4 4 0.0000 0.0637 0.2500 1 ]
agm003927600	Ir2WZr	data_[Zr1Ir2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8917] _cell_length_b [4.6239] _cell_length_c [5.0098] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ZrIr2W] _chemical_formula_sum '[Zr1 Ir2 W1]' _cell_volume [66.4854] _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 [ Zr Zr0 1 0.2962 0.5000 0.8133 1 Ir Ir1 1 0.8349 0.0000 0.9497 1 Ir Ir2 1 0.8893 0.5000 0.3073 1 W W3 1 0.4797 0.0000 0.4297 1 ]
agm004806612	InRh4Sc2Tm	data_[Tm3Sc6In3Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6173] _cell_length_b [4.6173] _cell_length_c [22.5776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmSc2InRh4] _chemical_formula_sum '[Tm3 Sc6 In3 Rh12]' _cell_volume [416.8562] _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 [ Tm Tm0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.2455 1 In In2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 6 0.0000 0.0000 0.1242 1 Rh Rh4 6 0.0000 0.0000 0.3754 1 ]
agm005630767	Mo3Ru2V4	data_[V4Mo3Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3091] _cell_length_b [4.3091] _cell_length_c [7.9856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [V4Mo3Ru2] _chemical_formula_sum '[V4 Mo3 Ru2]' _cell_volume [128.4108] _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 [ V V0 2 0.0000 0.0000 0.3299 1 V V1 2 0.3333 0.6667 0.8935 1 Mo Mo2 2 0.3333 0.6667 0.5578 1 Mo Mo3 1 0.0000 0.0000 0.0000 1 Ru Ru4 2 0.3333 0.6667 0.2180 1 ]
oqmd-9336624	BNi	data_[Ni4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9388] _cell_length_b [7.3684] _cell_length_c [2.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NiB] _chemical_formula_sum '[Ni4 B4]' _cell_volume [64.6214] _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 [ Ni Ni0 4 0.0000 0.3529 0.2500 1 B B1 4 0.0000 0.0670 0.2500 1 ]
agm005461206	FeWY4	data_[Y16Fe4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4658] _cell_length_b [8.4658] _cell_length_c [8.4658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4FeW] _chemical_formula_sum '[Y16 Fe4 W4]' _cell_volume [606.7490] _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 16 0.1256 0.1256 0.6256 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm005927407	HNiPt4	data_[Ni4H4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [4.9165] _cell_length_b [13.4156] _cell_length_c [5.4136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NiHPt4] _chemical_formula_sum '[Ni4 H4 Pt16]' _cell_volume [357.0670] _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 [ Ni Ni0 4 0.0000 0.1646 0.7500 1 H H1 4 0.0000 0.4236 0.2500 1 Pt Pt2 8 0.2459 0.0053 0.8832 1 Pt Pt3 8 0.2471 0.1779 0.1715 1 ]
agm003456040	Au2Ge4Rb	data_[Rb2Ge8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.5883] _cell_length_b [8.5883] _cell_length_c [4.4815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Rb(Ge2Au)2] _chemical_formula_sum '[Rb2 Ge8 Au4]' _cell_volume [330.5502] _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 0.5000 1 Ge Ge1 8 0.0577 0.3534 0.0000 1 Au Au2 4 0.2173 0.7827 0.0000 1 ]
agm005829185	BaCaGe4	data_[Ba4Ca4Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.6550] _cell_length_b [16.2111] _cell_length_c [4.6423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [BaCaGe4] _chemical_formula_sum '[Ba4 Ca4 Ge16]' _cell_volume [651.3378] _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 0.1250 0.1472 0.0000 1 Ca Ca1 4 0.1317 0.4124 0.0000 1 Ge Ge2 4 0.0108 0.6965 0.5000 1 Ge Ge3 4 0.1192 0.5472 0.5000 1 Ge Ge4 4 0.1268 0.9589 0.5000 1 Ge Ge5 4 0.2135 0.8077 0.5000 1 ]
agm003757523	F4HSe	data_[H2Se2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.3197] _cell_length_b [5.2804] _cell_length_c [5.4914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HSeF4] _chemical_formula_sum '[H2 Se2 F8]' _cell_volume [183.2511] _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 [ H H0 2 0.0000 0.5339 0.4253 1 Se Se1 2 0.0000 0.1907 0.9597 1 F F2 4 0.2179 0.1351 0.1642 1 F F3 2 0.0000 0.3676 0.6424 1 F F4 2 0.0000 0.6295 0.2723 1 ]
agm002653549	CClRh2	data_[Rh8C4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8641] _cell_length_b [5.8641] _cell_length_c [5.8641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rh2CCl] _chemical_formula_sum '[Rh8 C4 Cl4]' _cell_volume [201.6527] _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 [ Rh Rh0 8 0.2500 0.2500 0.2500 1 C C1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm005792973	CoI6Np	data_[Np2Co2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3315] _cell_length_b [12.9181] _cell_length_c [6.8329] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NpCoI6] _chemical_formula_sum '[Np2 Co2 I12]' _cell_volume [772.9170] _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 [ Np Np0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 I I2 8 0.1298 0.1524 0.2808 1 I I3 4 0.2422 0.5000 0.0958 1 ]
agm004714041	Er3K4O8Zr	data_[K12Er9Zr3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8246] _cell_length_b [6.8246] _cell_length_c [18.7181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Er3ZrO8] _chemical_formula_sum '[K12 Er9 Zr3 O24]' _cell_volume [755.0064] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 K K1 3 -0.0000 -0.0000 0.5000 1 Er Er2 9 0.0000 0.5000 0.0000 1 Zr Zr3 3 -0.0000 -0.0000 0.0000 1 O O4 18 0.0107 0.5053 0.7276 1 O O5 6 0.0000 0.0000 0.2720 1 ]
agm006047724	Ac15Nd4Tb	data_[Ac15Tb1Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5386] _cell_length_b [5.5386] _cell_length_c [27.5675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac15TbNd4] _chemical_formula_sum '[Ac15 Tb1 Nd4]' _cell_volume [845.6690] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.0989 1 Ac Ac1 4 0.0000 0.5000 0.2993 1 Ac Ac2 2 0.0000 0.5000 0.5000 1 Ac Ac3 2 0.5000 0.5000 0.1991 1 Ac Ac4 2 0.5000 0.5000 0.3996 1 Tb Tb5 1 0.0000 0.0000 0.0000 1 Ac Ac6 1 0.5000 0.5000 0.0000 1 Nd Nd7 2 0.0000 0.0000 0.1990 1 Nd Nd8 2 0.0000 0.0000 0.3996 1 ]
agm005943944	Ag4LaNd3	data_[La1Nd3Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3604] _cell_length_b [5.3604] _cell_length_c [7.4809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaNd3Ag4] _chemical_formula_sum '[La1 Nd3 Ag4]' _cell_volume [214.9568] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.5000 0.5000 0.0000 1 Nd Nd3 1 0.5000 0.5000 0.5000 1 Ag Ag4 4 0.0000 0.5000 0.2449 1 ]
agm1000019721	FK	data_[K4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [16.8971] _cell_length_b [5.0755] _cell_length_c [16.8971] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KF] _chemical_formula_sum '[K4 F4]' _cell_volume [1254.9703] _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 2 0.3977 0.0000 0.0178 1 K K1 2 0.4204 0.5000 0.8716 1 F F2 2 0.4022 0.5000 0.0169 1 F F3 2 0.4240 0.0000 0.8774 1 ]
agm001947250	Pd2RbS	data_[Rb3Pd6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3869] _cell_length_b [4.3869] _cell_length_c [17.7693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbPd2S] _chemical_formula_sum '[Rb3 Pd6 S3]' _cell_volume [296.1597] _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 [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.0000 0.1889 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]
agm003355408	C3Sm8Te2	data_[Sm16Te4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3573] _cell_length_b [7.4496] _cell_length_c [6.5638] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8Te2C3] _chemical_formula_sum '[Sm16 Te4 C6]' _cell_volume [722.1404] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0923 0.2407 0.3866 1 Sm Sm1 4 0.0924 0.0000 0.8935 1 Sm Sm2 4 0.0926 0.5000 0.9115 1 Te Te3 4 0.2466 0.5000 0.6769 1 C C4 4 0.0000 0.2485 0.0000 1 C C5 2 0.0000 0.0000 0.5000 1 ]
agm001109796	EuNd3Ru	data_[Nd3Eu1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6108] _cell_length_b [5.6108] _cell_length_c [5.6108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd3EuRu] _chemical_formula_sum '[Nd3 Eu1 Ru1]' _cell_volume [176.6374] _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 3 0.0000 0.0000 0.5000 1 Eu Eu1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]

agm004676963

F9InMg2Rb3

data_[Rb3Mg2In1F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0414] _cell_length_b [6.0414] _cell_length_c [7.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Mg2InF9] _chemical_formula_sum '[Rb3 Mg2 In1 F9]' _cell_volume [235.9140] _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 0.3333 0.6667 0.6679 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Mg Mg2 2 0.3333 0.6667 0.1506 1 In In3 1 0.0000 0.0000 0.5000 1 F F4 6 0.1776 0.3553 0.3146 1 F F5 3 0.0000 0.5000 0.0000 1 ]

agm005852339

B2Ir2Na

data_[Na2B4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9486] _cell_length_b [3.9486] _cell_length_c [10.2824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(BIr)2] _chemical_formula_sum '[Na2 B4 Ir4]' _cell_volume [160.3140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.3192 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]

agm002913877

CTe2Zn2

data_[Zn4Te4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1238] _cell_length_b [4.1238] _cell_length_c [14.3622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn2Te2C] _chemical_formula_sum '[Zn4 Te4 C2]' _cell_volume [244.2364] _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 [ Zn Zn0 4 0.0000 0.5000 0.2500 1 Te Te1 4 0.0000 0.0000 0.3743 1 C C2 2 0.0000 0.0000 0.0000 1 ]

agm001840218

AcPdRh

data_[Ac2Pd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8657] _cell_length_b [3.8657] _cell_length_c [8.7645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcPdRh] _chemical_formula_sum '[Ac2 Pd2 Rh2]' _cell_volume [130.9701] _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 2 0.0000 0.0000 0.6145 1 Pd Pd1 2 0.0000 0.0000 0.9444 1 Rh Rh2 2 0.0000 0.0000 0.2910 1 ]

agm004930097

Cl6Cs2CuDy

data_[Cs4Dy2Cu2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.0488] _cell_length_b [8.0488] _cell_length_c [9.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2DyCuCl6] _chemical_formula_sum '[Cs4 Dy2 Cu2 Cl12]' _cell_volume [629.6414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2308 0.2308 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.2753 1 ]

agm003439413

Al2MgSm3

data_[Sm3Mg1Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6957] _cell_length_b [3.6957] _cell_length_c [11.4777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm3MgAl2] _chemical_formula_sum '[Sm3 Mg1 Al2]' _cell_volume [156.7665] _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 2 0.0000 0.0000 0.3202 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 Al Al3 2 0.5000 0.5000 0.1640 1 ]

agm001364761

CoGaLaSm

data_[La4Sm4Ga4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2346] _cell_length_b [7.2346] _cell_length_c [7.2346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSmGaCo] _chemical_formula_sum '[La4 Sm4 Ga4 Co4]' _cell_volume [378.6617] _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 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Co Co3 4 0.0000 0.0000 0.5000 1 ]

oqmd-2348264

Ag2AsHg

data_[Ag8Hg4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7881] _cell_length_b [6.7881] _cell_length_c [6.7881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ag2HgAs] _chemical_formula_sum '[Ag8 Hg4 As4]' _cell_volume [312.7841] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.5000 1 ]

agm005592422

PmPr2Tb3

data_[Tb12Pm4Pr8] 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 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.6017] _cell_length_b [3.5323] _cell_length_c [10.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6041] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3PmPr2] _chemical_formula_sum '[Tb12 Pm4 Pr8]' _cell_volume [824.1982] _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 [ Tb Tb0 4 0.0588 0.5000 0.4466 1 Tb Tb1 4 0.0691 0.0000 0.7630 1 Tb Tb2 4 0.1946 0.5000 0.7153 1 Pr Pr3 4 0.0671 0.0000 0.1379 1 Pm Pm4 4 0.1881 0.5000 0.0358 1 Pr Pr5 4 0.1907 0.5000 0.3710 1 ]

agm003899113

TaTc

data_[Ta6Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8412] _cell_length_b [2.8412] _cell_length_c [28.5181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaTc] _chemical_formula_sum '[Ta6 Tc6]' _cell_volume [199.3681] _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 [ Ta Ta0 6 0.0000 0.0000 0.1212 1 Tc Tc1 6 0.0000 0.0000 0.3697 1 ]

agm003614476

Bi2HoNd

data_[Nd3Ho3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5393] _cell_length_b [4.5393] _cell_length_c [22.1887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdHoBi2] _chemical_formula_sum '[Nd3 Ho3 Bi6]' _cell_volume [395.9572] _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 [ Nd Nd0 3 -0.0000 -0.0000 0.5000 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.2534 1 ]

agm003976648

InRhTl2

data_[Tl4In2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5659] _cell_length_b [4.5659] _cell_length_c [8.6285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Tl2InRh] _chemical_formula_sum '[Tl4 In2 Rh2]' _cell_volume [179.8856] _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 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.7500 1 In In2 2 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]

agm005914080

ErPm4Pr3

data_[Pm8Pr6Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [25.6483] _cell_length_b [3.5080] _cell_length_c [6.2837] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4Pr3Er] _chemical_formula_sum '[Pm8 Pr6 Er2]' _cell_volume [563.1191] _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 [ Pm Pm0 4 0.1056 0.0000 0.2403 1 Pr Pr1 4 0.1443 0.0000 0.7551 1 Pm Pm2 4 0.2213 0.5000 0.2376 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Er Er4 2 0.0000 0.5000 0.0000 1 ]

agm001597294

BaBr2HfV

data_[Ba1Hf1V1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9966] _cell_length_b [4.9966] _cell_length_c [6.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHfVBr2] _chemical_formula_sum '[Ba1 Hf1 V1 Br2]' _cell_volume [156.3226] _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 [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]

agm005969744

DyNd3Sm6

data_[Nd6Sm12Dy2] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5297] _cell_length_b [7.0511] _cell_length_c [8.8471] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5546] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Sm6Dy] _chemical_formula_sum '[Nd6 Sm12 Dy2]' _cell_volume [702.0533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0356 0.5000 0.8401 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Sm Sm2 8 0.2460 0.2721 0.1895 1 Sm Sm3 4 0.1632 0.5000 0.4931 1 Dy Dy4 2 0.0000 0.0000 0.5000 1 ]

agm003413908

Ac2CeGe3

data_[Ac4Ce2Ge6] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5388] _cell_length_b [6.3148] _cell_length_c [13.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac2CeGe3] _chemical_formula_sum '[Ac4 Ce2 Ge6]' _cell_volume [379.8583] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.1724 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.1449 1 Ge Ge3 2 0.0000 0.0000 0.5000 1 ]

agm002233064

GdIrP

data_[Gd4P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7993] _cell_length_b [4.0880] _cell_length_c [7.5947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [GdPIr] _chemical_formula_sum '[Gd4 P4 Ir4]' _cell_volume [211.0962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0184 0.7500 0.6804 1 P P1 4 0.2181 0.2500 0.8853 1 Ir Ir2 4 0.1509 0.7500 0.0602 1 ]

agm002857971

NPtRh2

data_[Pt4Rh8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0917] _cell_length_b [6.0917] _cell_length_c [6.0786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [PtRh2N] _chemical_formula_sum '[Pt4 Rh8 N4]' _cell_volume [225.5708] _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 [ Rh Rh0 8 0.1446 0.7500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]

agm002920605

FNb2P2

data_[Nb4P4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3751] _cell_length_b [4.3751] _cell_length_c [9.3238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb2P2F] _chemical_formula_sum '[Nb4 P4 F2]' _cell_volume [178.4701] _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 [ Nb Nb0 4 0.0000 0.5000 0.2500 1 P P1 4 0.0000 0.0000 0.3758 1 F F2 2 0.0000 0.0000 0.0000 1 ]

agm003768878

InLa6Mg

data_[La18Mg3In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.1866] _cell_length_b [9.1866] _cell_length_c [11.2488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La6MgIn] _chemical_formula_sum '[La18 Mg3 In3]' _cell_volume [822.1415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0134 0.2538 0.2502 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 In In2 3 -0.0000 0.0000 0.5000 1 ]

agm006066681

Ni6Ti5Zn

data_[Ti10Zn2Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2203] _cell_length_b [6.0255] _cell_length_c [12.7409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti5ZnNi6] _chemical_formula_sum '[Ti10 Zn2 Ni12]' _cell_volume [323.9972] _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 4 0.0000 0.0000 0.3309 1 Ti Ti1 4 0.0000 0.5000 0.3454 1 Ti Ti2 2 0.0000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Ni Ni4 8 0.0000 0.2656 0.1799 1 Ni Ni5 4 0.0000 0.2224 0.5000 1 ]

agm003602296

BeRhY

data_[Y4Be4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8131] _cell_length_b [4.1347] _cell_length_c [7.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YBeRh] _chemical_formula_sum '[Y4 Be4 Rh4]' _cell_volume [203.7810] _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 0.0052 0.7500 0.6941 1 Be Be1 4 0.1802 0.7500 0.0883 1 Rh Rh2 4 0.1719 0.2500 0.9290 1 ]

oqmd-4361933

LuUZn

data_[Lu4U4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7071] _cell_length_b [6.7071] _cell_length_c [6.7071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuUZn] _chemical_formula_sum '[Lu4 U4 Zn4]' _cell_volume [301.7226] _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 [ Lu Lu0 4 0.2500 0.2500 0.7500 1 U U1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]

agm005172929

HfP2Rh5Th

data_[Hf1Th1P2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0763] _cell_length_b [4.0763] _cell_length_c [10.1530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfThP2Rh5] _chemical_formula_sum '[Hf1 Th1 P2 Rh5]' _cell_volume [168.7021] _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 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 P P2 2 0.5000 0.5000 0.2749 1 Rh Rh3 4 0.0000 0.5000 0.1781 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]

agm005865044

Dy2Mg2Nd

data_[Nd4Dy8Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7691] _cell_length_b [27.9695] _cell_length_c [5.5020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd(DyMg)2] _chemical_formula_sum '[Nd4 Dy8 Mg8]' _cell_volume [580.0188] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1512 0.7500 1 Dy Dy1 4 0.0000 0.0439 0.2500 1 Dy Dy2 4 0.0000 0.2366 0.2500 1 Mg Mg3 4 0.0000 0.3607 0.7500 1 Mg Mg4 4 0.0000 0.4483 0.2500 1 ]

agm003764202

F6ThZn

data_[Th2Zn2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5148] _cell_length_b [8.0080] _cell_length_c [5.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ThZnF6] _chemical_formula_sum '[Th2 Zn2 F12]' _cell_volume [233.6038] _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 [ Th Th0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.5000 1 F F2 8 0.1951 0.3381 0.7736 1 F F3 4 0.2151 0.0000 0.6848 1 ]

agm001225802

NdSmSn2

data_[Nd1Sm1Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9693] _cell_length_b [4.9693] _cell_length_c [4.5520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdSmSn2] _chemical_formula_sum '[Nd1 Sm1 Sn2]' _cell_volume [112.4044] _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 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 ]

agm1000015390

NRh

data_[Rh3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [18.7646] _cell_length_b [2.7180] _cell_length_c [18.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [RhN] _chemical_formula_sum '[Rh3 N3]' _cell_volume [828.8293] _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 [ Rh Rh0 1 0.0136 0.0000 0.6466 1 Rh Rh1 1 0.0148 0.5000 0.3936 1 Rh Rh2 1 0.9210 0.0000 0.4344 1 N N3 1 0.1173 0.0000 0.6937 1 N N4 1 0.9377 0.0000 0.5345 1 N N5 1 0.9956 0.5000 0.2972 1 ]

oqmd-3275920

CuOPbTe

data_[Cu2Te2Pb2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3973] _cell_length_b [3.3973] _cell_length_c [15.9563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CuTePbO] _chemical_formula_sum '[Cu2 Te2 Pb2 O2]' _cell_volume [159.4851] _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 [ Cu Cu0 2 0.3333 0.6667 0.2672 1 Te Te1 2 0.3333 0.6667 0.6506 1 Pb Pb2 2 0.0000 0.0000 0.4541 1 O O3 2 0.0000 0.0000 0.3159 1 ]

agm002469981

FPt3Zr

data_[Zr1Pt3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9965] _cell_length_b [4.9965] _cell_length_c [4.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrPt3F] _chemical_formula_sum '[Zr1 Pt3 F1]' _cell_volume [124.7382] _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 [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]

agm006031912

Co4Ga5Ti

data_[Ti1Ga5Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8538] _cell_length_b [2.8538] _cell_length_c [15.6025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiGa5Co4] _chemical_formula_sum '[Ti1 Ga5 Co4]' _cell_volume [127.0693] _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 [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.5000 0.5000 0.1235 1 Ga Ga2 2 0.5000 0.5000 0.3116 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Co Co4 2 0.0000 0.0000 0.2192 1 Co Co5 2 0.0000 0.0000 0.4065 1 ]

agm003756500

CdNa4Sb

data_[Na8Cd2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7530] _cell_length_b [10.0842] _cell_length_c [5.8477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na4CdSb] _chemical_formula_sum '[Na8 Cd2 Sb2]' _cell_volume [339.2505] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1617 0.0000 1 Na Na1 4 0.0000 0.3454 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.0000 1 ]

agm006059768

Dy7LaSm4

data_[La1Sm4Dy7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2731] _cell_length_b [7.2389] _cell_length_c [8.9236] _cell_angle_alpha [89.9525] _cell_angle_beta [76.4517] _cell_angle_gamma [89.9681] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LaSm4Dy7] _chemical_formula_sum '[La1 Sm4 Dy7]' _cell_volume [393.9494] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Sm Sm1 2 0.2217 0.4999 0.3327 1 Sm Sm2 2 0.2786 0.7499 0.6647 1 Dy Dy3 2 0.2221 0.9999 0.3340 1 Dy Dy4 2 0.2785 0.2498 0.6658 1 Dy Dy5 2 0.4994 0.2501 0.9997 1 Dy Dy6 1 0.0000 0.5000 0.0000 1 ]

agm004662400

Ag3Br6HfI2

data_[Hf2Ag6I4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6244] _cell_length_b [8.1217] _cell_length_c [6.5545] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8255] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfAg3(IBr3)2] _chemical_formula_sum '[Hf2 Ag6 I4 Br12]' _cell_volume [772.9829] _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 [ Hf Hf0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.2500 0.2500 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 I I3 4 0.1734 0.5000 0.2344 1 Br Br4 8 0.0821 0.2309 0.7363 1 Br Br5 4 0.1369 0.0000 0.2705 1 ]

agm003648619

Dy5TlTm4

data_[Dy10Tm8Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [10.2038] _cell_length_b [10.2038] _cell_length_c [6.1445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Dy5Tm4Tl] _chemical_formula_sum '[Dy10 Tm8 Tl2]' _cell_volume [639.7425] _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 8 0.1457 0.7709 0.9622 1 Dy Dy1 2 0.0000 0.0000 0.6439 1 Tm Tm2 8 0.0451 0.6514 0.4595 1 Tl Tl3 2 0.0000 0.0000 0.1797 1 ]

agm003627470

MgN2Pu

data_[Pu2Mg2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.3733] _cell_length_b [3.3733] _cell_length_c [9.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuMgN2] _chemical_formula_sum '[Pu2 Mg2 N4]' _cell_volume [104.0195] _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 [ Pu Pu0 2 0.0000 0.5000 0.6435 1 Mg Mg1 2 0.0000 0.5000 0.1081 1 N N2 2 0.0000 0.5000 0.3856 1 N N3 2 0.0000 0.5000 0.8738 1 ]

agm005431260

LiMo4Os

data_[Li4Mo16Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2908] _cell_length_b [7.2908] _cell_length_c [7.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMo4Os] _chemical_formula_sum '[Li4 Mo16 Os4]' _cell_volume [387.5493] _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 0.0000 0.0000 0.0000 1 Mo Mo1 16 0.1257 0.1257 0.3743 1 Os Os2 4 0.2500 0.2500 0.7500 1 ]

agm003681352

Pr8Tm5Y

data_[Pr16Y2Tm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.7224] _cell_length_b [9.7224] _cell_length_c [10.3584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Pr8YTm5] _chemical_formula_sum '[Pr16 Y2 Tm10]' _cell_volume [979.1307] _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 8 0.0684 0.6720 0.4053 1 Pr Pr1 8 0.0906 0.8233 0.7473 1 Y Y2 2 0.0000 0.5000 0.7500 1 Tm Tm3 8 0.1088 0.7977 0.0728 1 Tm Tm4 2 0.0000 0.0000 0.5000 1 ]

agm002955943

AlCr2Y2

data_[Y4Al2Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8531] _cell_length_b [6.8531] _cell_length_c [4.3922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2AlCr2] _chemical_formula_sum '[Y4 Al2 Cr4]' _cell_volume [206.2825] _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 4 0.1877 0.6877 0.5000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0989 0.4011 0.0000 1 ]

agm005647409

HPaSi

data_[Pa4Si4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0198] _cell_length_b [10.7927] _cell_length_c [4.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PaSiH] _chemical_formula_sum '[Pa4 Si4 H4]' _cell_volume [175.5631] _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 [ Pa Pa0 4 0.0000 0.1473 0.7500 1 Si Si1 4 0.0000 0.4347 0.7500 1 H H2 4 0.0000 0.2494 0.2500 1 ]

agm003141200

BaLaSc

data_[Ba2La2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3869] _cell_length_b [5.7681] _cell_length_c [6.9652] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5763] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaLaSc] _chemical_formula_sum '[Ba2 La2 Sc2]' _cell_volume [229.4900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3030 0.2500 0.9981 1 La La1 2 0.0354 0.2500 0.3766 1 Sc Sc2 2 0.3596 0.7500 0.3968 1 ]

mp-777768

B8FeLi8Mn7O24

data_[Li8Mn7Fe1B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9609] _cell_length_b [8.0747] _cell_length_c [8.3050] _cell_angle_alpha [80.4678] _cell_angle_beta [79.2718] _cell_angle_gamma [81.6651] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li8Mn7Fe(BO3)8] _chemical_formula_sum '[Li8 Mn7 Fe1 B8 O24]' _cell_volume [513.6927] _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 0.1973 0.3476 0.7810 1 Li Li1 1 0.1981 0.8497 0.2835 1 Li Li2 1 0.3022 0.6514 0.7177 1 Li Li3 1 0.3031 0.1507 0.2201 1 Li Li4 1 0.6970 0.3481 0.2817 1 Li Li5 1 0.6970 0.8488 0.7814 1 Li Li6 1 0.8028 0.1513 0.7181 1 Li Li7 1 0.8034 0.6512 0.2187 1 Mn Mn8 1 0.1774 0.5087 0.0797 1 Mn Mn9 1 0.3224 0.9913 0.9178 1 Mn Mn10 1 0.3237 0.4924 0.4195 1 Mn Mn11 1 0.6763 0.5083 0.5809 1 Mn Mn12 1 0.6766 0.0086 0.0804 1 Mn Mn13 1 0.8229 0.9892 0.4195 1 Mn Mn14 1 0.8236 0.4914 0.9193 1 Fe Fe15 1 0.1726 0.0116 0.5817 1 B B16 1 0.0019 0.8329 0.9016 1 B B17 1 0.0040 0.3314 0.4044 1 B B18 1 0.4974 0.1674 0.5950 1 B B19 1 0.4986 0.6686 0.0959 1 B B20 1 0.4997 0.8325 0.4061 1 B B21 1 0.5017 0.3317 0.9039 1 B B22 1 0.9984 0.6681 0.5961 1 B B23 1 0.9988 0.1678 0.0964 1 O O24 1 0.0263 0.3134 0.9836 1 O O25 1 0.0264 0.8129 0.4827 1 O O26 1 0.1319 0.5426 0.6229 1 O O27 1 0.1329 0.0428 0.1224 1 O O28 1 0.1659 0.8492 0.8066 1 O O29 1 0.1678 0.3483 0.3107 1 O O30 1 0.3324 0.1510 0.6869 1 O O31 1 0.3336 0.6528 0.1882 1 O O32 1 0.3656 0.9576 0.3830 1 O O33 1 0.3680 0.4569 0.8764 1 O O34 1 0.4734 0.1867 0.0171 1 O O35 1 0.4734 0.6857 0.5174 1 O O36 1 0.5257 0.3133 0.4829 1 O O37 1 0.5260 0.8138 0.9825 1 O O38 1 0.6325 0.0435 0.6222 1 O O39 1 0.6330 0.5438 0.1228 1 O O40 1 0.6645 0.8481 0.3119 1 O O41 1 0.6670 0.3473 0.8119 1 O O42 1 0.8330 0.6525 0.6883 1 O O43 1 0.8338 0.1518 0.1892 1 O O44 1 0.8673 0.9577 0.8770 1 O O45 1 0.8681 0.4541 0.3787 1 O O46 1 0.9754 0.6878 0.0156 1 O O47 1 0.9794 0.1856 0.5188 1 ]

agm003964194

BrRh2W

data_[Rh8W4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3058] _cell_length_b [6.3058] _cell_length_c [6.3058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Rh2WBr] _chemical_formula_sum '[Rh8 W4 Br4]' _cell_volume [250.7408] _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 [ Rh Rh0 4 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2500 0.2500 0.2500 1 W W2 4 0.2500 0.2500 0.7500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]

agm006045379

SY4Zn2

data_[Y8Zn4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6051] _cell_length_b [3.9144] _cell_length_c [8.6257] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1265] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y4Zn2S] _chemical_formula_sum '[Y8 Zn4 S2]' _cell_volume [348.0990] _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 4 0.0915 0.0000 0.3759 1 Y Y1 4 0.1727 0.5000 0.0838 1 Zn Zn2 4 0.1144 0.5000 0.6713 1 S S3 2 0.0000 0.0000 0.0000 1 ]

agm005090288

Cl6HoRbV

data_[Rb2Ho2V2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.6515] _cell_length_b [6.6515] _cell_length_c [14.9333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbHoVCl6] _chemical_formula_sum '[Rb2 Ho2 V2 Cl12]' _cell_volume [572.1677] _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 Ho Ho1 2 0.3333 0.6667 0.7500 1 V V2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0161 0.3759 0.1517 1 ]

agm003856664

Br2Te

data_[Te2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4922] _cell_length_b [3.4922] _cell_length_c [14.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TeBr2] _chemical_formula_sum '[Te2 Br4]' _cell_volume [173.1816] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.0000 1 Br Br1 4 0.0000 0.0000 0.3587 1 ]

agm004838008

AsI2La4N

data_[La4As1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3016] _cell_length_b [4.1094] _cell_length_c [8.1997] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4AsI2N] _chemical_formula_sum '[La4 As1 I2 N1]' _cell_volume [235.4824] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2731 0.5000 0.1842 1 La La1 2 0.3030 0.0000 0.8212 1 As As2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.5000 0.5000 1 I I4 1 0.5000 0.0000 0.5000 1 N N5 1 0.5000 0.5000 0.0000 1 ]

agm002332571

CoNi2Pt

data_[Co1Ni2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6598] _cell_length_b [3.6598] _cell_length_c [3.6688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoNi2Pt] _chemical_formula_sum '[Co1 Ni2 Pt1]' _cell_volume [49.1410] _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 0.5000 0.5000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]

agm003934945

ClLaSe2

data_[La1Se2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8928] _cell_length_b [3.8928] _cell_length_c [7.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSe2Cl] _chemical_formula_sum '[La1 Se2 Cl1]' _cell_volume [114.3063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.7633 1 Se Se1 1 0.0000 0.0000 0.0373 1 Se Se2 1 0.5000 0.5000 0.1251 1 Cl Cl3 1 0.0000 0.0000 0.5744 1 ]

agm001952377

Bi2GaSc

data_[Sc3Ga3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6747] _cell_length_b [4.6747] _cell_length_c [24.4487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScGaBi2] _chemical_formula_sum '[Sc3 Ga3 Bi6]' _cell_volume [462.7022] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Bi Bi2 6 0.0000 0.0000 0.1094 1 ]

agm001372348

GdLaPrZn

data_[La4Pr4Gd4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7979] _cell_length_b [7.7979] _cell_length_c [7.7979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPrGdZn] _chemical_formula_sum '[La4 Pr4 Gd4 Zn4]' _cell_volume [474.1678] _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 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]

agm003384695

Dy3Pu4S8

data_[Dy6Pu8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0975] _cell_length_b [11.1097] _cell_length_c [7.8446] _cell_angle_alpha [90.0000] _cell_angle_beta [134.8487] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3(PuS2)4] _chemical_formula_sum '[Dy6 Pu8 S16]' _cell_volume [685.6872] _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 4 0.2500 0.2500 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.5000 1 Pu Pu2 4 0.2500 0.2500 0.5000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 Pu Pu4 2 0.0000 0.5000 0.5000 1 S S5 4 0.0000 0.2493 0.5000 1 S S6 4 0.0000 0.2499 0.0000 1 S S7 4 0.2481 0.0000 0.4974 1 S S8 4 0.2497 0.0000 0.9960 1 ]

agm004882619

KP2PaSe8

data_[K3Pa3P6Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.5355] _cell_length_b [6.5355] _cell_length_c [29.4566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KPa(PSe4)2] _chemical_formula_sum '[K3 Pa3 P6 Se24]' _cell_volume [1089.6212] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.2530 1 Se Se3 18 0.0068 0.6512 0.0544 1 Se Se4 6 0.0000 0.0000 0.1809 1 ]

agm001930527

NdPt2Si

data_[Nd3Si3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1945] _cell_length_b [4.1945] _cell_length_c [15.7594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdSiPt2] _chemical_formula_sum '[Nd3 Si3 Pt6]' _cell_volume [240.1253] _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 [ Nd Nd0 3 -0.0000 -0.0000 0.5000 1 Si Si1 3 0.0000 0.0000 0.0000 1 Pt Pt2 6 0.0000 0.0000 0.2900 1 ]

oqmd-8871514

LiSe3SrY

data_[Sr4Li4Y4Se12] 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 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1626] _cell_length_b [13.6047] _cell_length_c [10.7201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrLiYSe3] _chemical_formula_sum '[Sr4 Li4 Y4 Se12]' _cell_volume [607.0828] _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 0.0000 0.2494 0.2500 1 Li Li1 4 0.0000 0.4756 0.7500 1 Y Y2 4 0.0000 0.0000 0.0000 1 Se Se3 8 0.0000 0.3631 0.5657 1 Se Se4 4 0.0000 0.0794 0.7500 1 ]

agm002009628

Hg2INd

data_[Nd3Hg6I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9449] _cell_length_b [3.9449] _cell_length_c [32.7513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdHg2I] _chemical_formula_sum '[Nd3 Hg6 I3]' _cell_volume [441.3975] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Hg Hg1 6 0.0000 0.0000 0.0949 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]

agm005691116

AcEr6La2

data_[Ac2La4Er12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1743] _cell_length_b [6.8043] _cell_length_c [8.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4584] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac(LaEr3)2] _chemical_formula_sum '[Ac2 La4 Er12]' _cell_volume [633.8805] _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 [ La La0 4 0.2433 0.5000 0.1896 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Er Er2 8 0.0976 0.2385 0.4017 1 Er Er3 4 0.1768 0.5000 0.7540 1 ]

agm004142449

InSb2Tc

data_[In2Tc2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6553] _cell_length_b [3.7237] _cell_length_c [10.2537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [InTcSb2] _chemical_formula_sum '[In2 Tc2 Sb4]' _cell_volume [177.7461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.5000 0.0000 0.4551 1 Tc Tc1 2 0.0000 0.0000 0.2998 1 Sb Sb2 2 0.0000 0.0000 0.0173 1 Sb Sb3 2 0.5000 0.0000 0.7291 1 ]

agm004330750

SbTa

data_[Ta2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2112] _cell_length_b [4.2112] _cell_length_c [6.2571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TaSb] _chemical_formula_sum '[Ta2 Sb2]' _cell_volume [110.9665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.7019 1 ]

agm004432438

TeY3

data_[Y3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5012] _cell_length_b [5.5012] _cell_length_c [3.8445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y3Te] _chemical_formula_sum '[Y3 Te1]' _cell_volume [116.3483] _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 [ Y Y0 2 0.0000 0.5000 0.5000 1 Y Y1 1 0.5000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]

agm006044682

Ac8CaPt4

data_[Ca2Ac16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.4509] _cell_length_b [4.4166] _cell_length_c [14.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [130.7063] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca(Ac2Pt)4] _chemical_formula_sum '[Ca2 Ac16 Pt8]' _cell_volume [1036.9918] _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 0.5000 1 Ac Ac1 4 0.0420 0.0000 0.2485 1 Ac Ac2 4 0.1281 0.5000 0.0858 1 Ac Ac3 4 0.1671 0.5000 0.8382 1 Ac Ac4 4 0.2075 0.5000 0.5765 1 Pt Pt5 4 0.1453 0.0000 0.9593 1 Pt Pt6 4 0.1653 0.5000 0.3297 1 ]

agm004906431

AcBi2O8Pb

data_[Ac2Bi4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2748] _cell_length_b [7.5597] _cell_length_c [7.1745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcBi2PbO8] _chemical_formula_sum '[Ac2 Bi4 Pb2 O16]' _cell_volume [394.5608] _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 2 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.5000 0.2419 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2024 0.0000 0.2263 1 O O4 4 0.0000 0.3099 0.0000 1 O O5 4 0.0000 0.3280 0.5000 1 ]

oqmd-9896874

AgHg2InPr3Ru2

data_[Pr6In2Ag2Hg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0498] _cell_length_b [13.5504] _cell_length_c [7.7369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Pr3InAg(HgRu)2] _chemical_formula_sum '[Pr6 In2 Ag2 Hg4 Ru4]' _cell_volume [424.5709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2079 0.7908 1 Pr Pr1 2 0.0000 0.0000 0.4081 1 In In2 2 0.5000 0.0000 0.7347 1 Ag Ag3 2 0.0000 0.0000 0.9925 1 Hg Hg4 4 0.5000 0.1329 0.1319 1 Ru Ru5 4 0.5000 0.1623 0.5096 1 ]

oqmd-9666058

GdGeOP

data_[Gd2Ge2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0589] _cell_length_b [4.0589] _cell_length_c [8.9433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdGePO] _chemical_formula_sum '[Gd2 Ge2 P2 O2]' _cell_volume [147.3351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.5000 0.1185 1 Ge Ge1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.6895 1 O O3 2 0.0000 0.0000 0.0000 1 ]

agm003154912

PbPuTi

data_[Pu2Ti2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2111] _cell_length_b [3.2111] _cell_length_c [13.7590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuTiPb] _chemical_formula_sum '[Pu2 Ti2 Pb2]' _cell_volume [141.8732] _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 [ Pu Pu0 2 0.0000 0.0000 0.3222 1 Ti Ti1 2 0.0000 0.0000 0.6666 1 Pb Pb2 2 0.0000 0.0000 0.0111 1 ]

agm005720745

Ho4Tb6Y19

data_[Tb12Y38Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [12.4590] _cell_length_b [12.4590] _cell_length_c [12.4590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [197] _chemical_formula_structural [Tb6Y19Ho4] _chemical_formula_sum '[Tb12 Y38 Ho8]' _cell_volume [1933.9742] _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 [ Tb Tb0 12 0.0000 0.3760 0.5000 1 Y Y1 24 0.0620 0.2637 0.2798 1 Y Y2 12 0.0000 0.0000 0.2592 1 Y Y3 2 0.0000 0.0000 0.0000 1 Ho Ho4 8 0.1792 0.1792 0.8208 1 ]

agm001713070

I2IrSbTc

data_[Tc1Sb1Ir1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2842] _cell_length_b [5.2842] _cell_length_c [5.1314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSbIrI2] _chemical_formula_sum '[Tc1 Sb1 Ir1 I2]' _cell_volume [143.2801] _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 [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]

agm004592568

Au7InSb2Sn2

data_[In2Sn4Sb4Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1626] _cell_length_b [4.1626] _cell_length_c [33.1106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [InSn2Sb2Au7] _chemical_formula_sum '[In2 Sn4 Sb4 Au14]' _cell_volume [573.7228] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3772 1 Sb Sb2 4 0.0000 0.0000 0.2132 1 Au Au3 8 0.0000 0.5000 0.0669 1 Au Au4 4 0.0000 0.0000 0.2955 1 Au Au5 2 0.0000 0.0000 0.5000 1 ]

agm004149122

Ca2FeSb

data_[Ca4Fe2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3818] _cell_length_b [4.3678] _cell_length_c [11.4784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca2FeSb] _chemical_formula_sum '[Ca4 Fe2 Sb2]' _cell_volume [219.6842] _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 0.8953 1 Ca Ca1 2 0.5000 0.0000 0.6056 1 Fe Fe2 2 0.0000 0.0000 0.1843 1 Sb Sb3 2 0.5000 0.0000 0.3141 1 ]

agm003730246

InK3Tl

data_[K12Tl4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5861] _cell_length_b [11.1674] _cell_length_c [8.7028] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3TlIn] _chemical_formula_sum '[K12 Tl4 In4]' _cell_volume [983.4624] _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 8 0.2110 0.1908 0.1946 1 K K1 4 0.0472 0.5000 0.2713 1 Tl Tl2 4 0.0863 0.0000 0.4140 1 In In3 4 0.2091 0.0000 0.8417 1 ]

agm004694802

Ce3IrNa3S8

data_[Na9Ce9Ir3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9124] _cell_length_b [7.9124] _cell_length_c [20.3510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Ce3IrS8] _chemical_formula_sum '[Na9 Ce9 Ir3 S24]' _cell_volume [1103.3992] _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 [ Na Na0 9 0.0000 0.5000 0.5000 1 Ce Ce1 9 0.0000 0.5000 0.0000 1 Ir Ir2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0383 0.5192 0.7369 1 S S4 6 0.0000 0.0000 0.2551 1 ]

agm005005607

AgAs2BaSi

data_[Ba4Si4Ag4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.0981] _cell_length_b [13.0626] _cell_length_c [6.8100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [BaSiAgAs2] _chemical_formula_sum '[Ba4 Si4 Ag4 As8]' _cell_volume [542.4621] _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 0.0000 0.2500 0.7661 1 Si Si1 4 0.2500 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 As As3 8 0.0000 0.1094 0.1953 1 ]

agm001424419

InMnSi2Zr

data_[Zr1Mn1In1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0526] _cell_length_b [5.0526] _cell_length_c [5.5116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrMnInSi2] _chemical_formula_sum '[Zr1 Mn1 In1 Si2]' _cell_volume [140.7036] _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 [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.5000 1 Si Si3 2 0.0000 0.5000 0.0000 1 ]

agm001614950

AuCd2KLi

data_[K1Li1Cd2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3834] _cell_length_b [5.3834] _cell_length_c [5.1279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLiCd2Au] _chemical_formula_sum '[K1 Li1 Cd2 Au1]' _cell_volume [148.6113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]

agm006137462

N6SrTh5

data_[Sr2Th10N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3657] _cell_length_b [11.0207] _cell_length_c [6.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTh5N6] _chemical_formula_sum '[Sr2 Th10 N12]' _cell_volume [421.5355] _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 [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.1655 0.5000 1 Th Th2 4 0.0000 0.3333 0.0000 1 Th Th3 2 0.0000 0.5000 0.5000 1 N N4 8 0.2383 0.3254 0.7396 1 N N5 4 0.2345 0.5000 0.2542 1 ]

agm005066791

Br5CuRbTb

data_[Rb4Tb4Cu4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4082] _cell_length_b [12.5036] _cell_length_c [10.5932] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbTbCuBr5] _chemical_formula_sum '[Rb4 Tb4 Cu4 Br20]' _cell_volume [1145.5523] _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 [ Rb Rb0 4 0.0000 0.3523 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.3098 0.7500 1 Br Br3 8 0.1076 0.2043 0.6112 1 Br Br4 8 0.1934 0.4273 0.9272 1 Br Br5 4 0.0000 0.0786 0.2500 1 ]

agm004852870

AlMg2NaTe4

data_[Na2Mg4Al2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.5670] _cell_length_b [7.8022] _cell_length_c [7.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [NaMg2AlTe4] _chemical_formula_sum '[Na2 Mg4 Al2 Te8]' _cell_volume [559.9297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.3439 0.4925 1 Mg Mg1 4 0.2460 0.1708 0.0002 1 Al Al2 2 0.0000 0.6829 0.9996 1 Te Te3 4 0.2275 0.8306 0.8756 1 Te Te4 2 0.0000 0.3544 0.9050 1 Te Te5 2 0.0000 0.7125 0.3512 1 ]

agm006095442

Au10InLi6

data_[Li6In1Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.7815] _cell_length_b [7.7815] _cell_length_c [5.4861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Li6InAu10] _chemical_formula_sum '[Li6 In1 Au10]' _cell_volume [287.6891] _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 6 0.0000 0.3702 0.3018 1 In In1 1 0.0000 0.0000 0.5000 1 Au Au2 6 0.0000 0.2916 0.8149 1 Au Au3 2 0.3333 0.6667 0.5000 1 Au Au4 2 0.3333 0.6667 0.0000 1 ]

agm002814248

Cl2NbPd

data_[Nb4Pd4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1265] _cell_length_b [6.1265] _cell_length_c [9.9139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbPdCl2] _chemical_formula_sum '[Nb4 Pd4 Cl8]' _cell_volume [372.1049] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2443 0.2500 0.6250 1 ]

agm005086578

CuF6MoZn

data_[Zn2Cu2Mo2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.5309] _cell_length_b [5.5309] _cell_length_c [9.2112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZnCuMoF6] _chemical_formula_sum '[Zn2 Cu2 Mo2 F12]' _cell_volume [244.0271] _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 [ Zn Zn0 2 0.3333 0.6667 0.7500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.3333 0.6667 0.2500 1 F F3 12 0.0045 0.3513 0.6335 1 ]

agm004349548

CrCu2Pb

data_[Cr3Cu6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1909] _cell_length_b [3.1909] _cell_length_c [24.7247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrCu2Pb] _chemical_formula_sum '[Cr3 Cu6 Pb3]' _cell_volume [218.0155] _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 [ Cr Cr0 3 0.0000 0.0000 0.7373 1 Cu Cu1 3 0.0000 0.0000 0.2618 1 Cu Cu2 3 0.0000 0.0000 0.9965 1 Pb Pb3 3 0.0000 0.0000 0.5044 1 ]

oqmd-5005570

CeCuGeSTe2

data_[Ce4Cu4Ge4Te8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1085] _cell_length_b [14.4744] _cell_length_c [10.8169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeCuGeTe2S] _chemical_formula_sum '[Ce4 Cu4 Ge4 Te8 S4]' _cell_volume [643.2676] _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 Cu Cu1 4 0.0000 0.4788 0.2500 1 Ge Ge2 4 0.0000 0.2336 0.7500 1 Te Te3 8 0.0000 0.3407 0.0776 1 S S4 4 0.0000 0.0637 0.2500 1 ]

agm003927600

Ir2WZr

data_[Zr1Ir2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8917] _cell_length_b [4.6239] _cell_length_c [5.0098] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ZrIr2W] _chemical_formula_sum '[Zr1 Ir2 W1]' _cell_volume [66.4854] _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 [ Zr Zr0 1 0.2962 0.5000 0.8133 1 Ir Ir1 1 0.8349 0.0000 0.9497 1 Ir Ir2 1 0.8893 0.5000 0.3073 1 W W3 1 0.4797 0.0000 0.4297 1 ]

agm004806612

InRh4Sc2Tm

data_[Tm3Sc6In3Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6173] _cell_length_b [4.6173] _cell_length_c [22.5776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmSc2InRh4] _chemical_formula_sum '[Tm3 Sc6 In3 Rh12]' _cell_volume [416.8562] _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 [ Tm Tm0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.2455 1 In In2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 6 0.0000 0.0000 0.1242 1 Rh Rh4 6 0.0000 0.0000 0.3754 1 ]

agm005630767

Mo3Ru2V4

data_[V4Mo3Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3091] _cell_length_b [4.3091] _cell_length_c [7.9856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [V4Mo3Ru2] _chemical_formula_sum '[V4 Mo3 Ru2]' _cell_volume [128.4108] _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 [ V V0 2 0.0000 0.0000 0.3299 1 V V1 2 0.3333 0.6667 0.8935 1 Mo Mo2 2 0.3333 0.6667 0.5578 1 Mo Mo3 1 0.0000 0.0000 0.0000 1 Ru Ru4 2 0.3333 0.6667 0.2180 1 ]

oqmd-9336624

BNi

data_[Ni4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9388] _cell_length_b [7.3684] _cell_length_c [2.9842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NiB] _chemical_formula_sum '[Ni4 B4]' _cell_volume [64.6214] _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 [ Ni Ni0 4 0.0000 0.3529 0.2500 1 B B1 4 0.0000 0.0670 0.2500 1 ]

agm005461206

FeWY4

data_[Y16Fe4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4658] _cell_length_b [8.4658] _cell_length_c [8.4658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y4FeW] _chemical_formula_sum '[Y16 Fe4 W4]' _cell_volume [606.7490] _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 16 0.1256 0.1256 0.6256 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 W W2 4 0.0000 0.0000 0.0000 1 ]

agm005927407

HNiPt4

data_[Ni4H4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [4.9165] _cell_length_b [13.4156] _cell_length_c [5.4136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NiHPt4] _chemical_formula_sum '[Ni4 H4 Pt16]' _cell_volume [357.0670] _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 [ Ni Ni0 4 0.0000 0.1646 0.7500 1 H H1 4 0.0000 0.4236 0.2500 1 Pt Pt2 8 0.2459 0.0053 0.8832 1 Pt Pt3 8 0.2471 0.1779 0.1715 1 ]

agm003456040

Au2Ge4Rb

data_[Rb2Ge8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.5883] _cell_length_b [8.5883] _cell_length_c [4.4815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Rb(Ge2Au)2] _chemical_formula_sum '[Rb2 Ge8 Au4]' _cell_volume [330.5502] _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 0.5000 1 Ge Ge1 8 0.0577 0.3534 0.0000 1 Au Au2 4 0.2173 0.7827 0.0000 1 ]

agm005829185

BaCaGe4

data_[Ba4Ca4Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.6550] _cell_length_b [16.2111] _cell_length_c [4.6423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [BaCaGe4] _chemical_formula_sum '[Ba4 Ca4 Ge16]' _cell_volume [651.3378] _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 0.1250 0.1472 0.0000 1 Ca Ca1 4 0.1317 0.4124 0.0000 1 Ge Ge2 4 0.0108 0.6965 0.5000 1 Ge Ge3 4 0.1192 0.5472 0.5000 1 Ge Ge4 4 0.1268 0.9589 0.5000 1 Ge Ge5 4 0.2135 0.8077 0.5000 1 ]

agm003757523

F4HSe

data_[H2Se2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.3197] _cell_length_b [5.2804] _cell_length_c [5.4914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HSeF4] _chemical_formula_sum '[H2 Se2 F8]' _cell_volume [183.2511] _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 [ H H0 2 0.0000 0.5339 0.4253 1 Se Se1 2 0.0000 0.1907 0.9597 1 F F2 4 0.2179 0.1351 0.1642 1 F F3 2 0.0000 0.3676 0.6424 1 F F4 2 0.0000 0.6295 0.2723 1 ]

agm002653549

CClRh2

data_[Rh8C4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8641] _cell_length_b [5.8641] _cell_length_c [5.8641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rh2CCl] _chemical_formula_sum '[Rh8 C4 Cl4]' _cell_volume [201.6527] _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 [ Rh Rh0 8 0.2500 0.2500 0.2500 1 C C1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]

agm005792973

CoI6Np

data_[Np2Co2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3315] _cell_length_b [12.9181] _cell_length_c [6.8329] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NpCoI6] _chemical_formula_sum '[Np2 Co2 I12]' _cell_volume [772.9170] _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 [ Np Np0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 I I2 8 0.1298 0.1524 0.2808 1 I I3 4 0.2422 0.5000 0.0958 1 ]

agm004714041

Er3K4O8Zr

data_[K12Er9Zr3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8246] _cell_length_b [6.8246] _cell_length_c [18.7181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Er3ZrO8] _chemical_formula_sum '[K12 Er9 Zr3 O24]' _cell_volume [755.0064] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 K K1 3 -0.0000 -0.0000 0.5000 1 Er Er2 9 0.0000 0.5000 0.0000 1 Zr Zr3 3 -0.0000 -0.0000 0.0000 1 O O4 18 0.0107 0.5053 0.7276 1 O O5 6 0.0000 0.0000 0.2720 1 ]

agm006047724

Ac15Nd4Tb

data_[Ac15Tb1Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5386] _cell_length_b [5.5386] _cell_length_c [27.5675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac15TbNd4] _chemical_formula_sum '[Ac15 Tb1 Nd4]' _cell_volume [845.6690] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.5000 0.0989 1 Ac Ac1 4 0.0000 0.5000 0.2993 1 Ac Ac2 2 0.0000 0.5000 0.5000 1 Ac Ac3 2 0.5000 0.5000 0.1991 1 Ac Ac4 2 0.5000 0.5000 0.3996 1 Tb Tb5 1 0.0000 0.0000 0.0000 1 Ac Ac6 1 0.5000 0.5000 0.0000 1 Nd Nd7 2 0.0000 0.0000 0.1990 1 Nd Nd8 2 0.0000 0.0000 0.3996 1 ]

agm005943944

Ag4LaNd3

data_[La1Nd3Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3604] _cell_length_b [5.3604] _cell_length_c [7.4809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaNd3Ag4] _chemical_formula_sum '[La1 Nd3 Ag4]' _cell_volume [214.9568] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Nd Nd2 1 0.5000 0.5000 0.0000 1 Nd Nd3 1 0.5000 0.5000 0.5000 1 Ag Ag4 4 0.0000 0.5000 0.2449 1 ]

agm1000019721

FK

data_[K4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [16.8971] _cell_length_b [5.0755] _cell_length_c [16.8971] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KF] _chemical_formula_sum '[K4 F4]' _cell_volume [1254.9703] _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 2 0.3977 0.0000 0.0178 1 K K1 2 0.4204 0.5000 0.8716 1 F F2 2 0.4022 0.5000 0.0169 1 F F3 2 0.4240 0.0000 0.8774 1 ]

agm001947250

Pd2RbS

data_[Rb3Pd6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3869] _cell_length_b [4.3869] _cell_length_c [17.7693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbPd2S] _chemical_formula_sum '[Rb3 Pd6 S3]' _cell_volume [296.1597] _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 [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.0000 0.1889 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]

agm003355408

C3Sm8Te2

data_[Sm16Te4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3573] _cell_length_b [7.4496] _cell_length_c [6.5638] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8Te2C3] _chemical_formula_sum '[Sm16 Te4 C6]' _cell_volume [722.1404] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0923 0.2407 0.3866 1 Sm Sm1 4 0.0924 0.0000 0.8935 1 Sm Sm2 4 0.0926 0.5000 0.9115 1 Te Te3 4 0.2466 0.5000 0.6769 1 C C4 4 0.0000 0.2485 0.0000 1 C C5 2 0.0000 0.0000 0.5000 1 ]

agm001109796

EuNd3Ru

data_[Nd3Eu1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6108] _cell_length_b [5.6108] _cell_length_c [5.6108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd3EuRu] _chemical_formula_sum '[Nd3 Eu1 Ru1]' _cell_volume [176.6374] _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 3 0.0000 0.0000 0.5000 1 Eu Eu1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]