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oqmd-9034315
AuLiO14Te4
data_[Li1Te4Au1O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5313] _cell_length_b [6.5717] _cell_length_c [8.3625] _cell_angle_alpha [68.1646] _cell_angle_beta [84.9830] _cell_angle_gamma [72.4775] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiTe4AuO14] _chemical_formula_sum '[Li1 Te4 Au1 O14]' _cell_volume [268.9747] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.0000 0.0000 1 Te Te1 2 0.0035 0.7999 0.1855 1 Te Te2 2 0.3973 0.2507 0.2323 1 Au Au3 1 0.5000 0.5000 0.5000 1 O O4 2 0.0865 0.5222 0.1467 1 O O5 2 0.1311 0.0622 0.0777 1 O O6 2 0.1463 0.6788 0.4094 1 O O7 2 0.2412 0.0783 0.4022 1 O O8 2 0.3265 0.1224 0.7450 1 O O9 2 0.3959 0.6146 0.6955 1 O O10 2 0.4934 0.2859 0.0115 1 ]
agm003373260
Ge2K5Se5
data_[K10Ge4Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3261] _cell_length_b [4.6852] _cell_length_c [12.0596] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7305] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K5Ge2Se5] _chemical_formula_sum '[K10 Ge4 Se10]' _cell_volume [775.1838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1591 0.5000 0.0673 1 K K1 4 0.2376 0.0000 0.6351 1 K K2 2 0.0000 0.5000 0.5000 1 Ge Ge3 4 0.0461 0.0000 0.8006 1 Se Se4 4 0.1011 0.0000 0.3661 1 Se Se5 4 0.1377 0.5000 0.7864 1 Se Se6 2 0.0000 0.0000 0.0000 1 ]
agm003851684
La2LiRe
data_[Li2La4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.4093] _cell_length_b [5.2427] _cell_length_c [10.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LiLa2Re] _chemical_formula_sum '[Li2 La4 Re2]' _cell_volume [193.6573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.4516 1 La La1 2 0.0000 0.0000 0.0576 1 La La2 2 0.0000 0.5000 0.7305 1 Re Re3 2 0.0000 0.5000 0.2604 1 ]
agm002349458
IrPV
data_[V1P1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0923] _cell_length_b [4.0923] _cell_length_c [2.7683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [VPIr] _chemical_formula_sum '[V1 P1 Ir1]' _cell_volume [40.1494] _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 1 0.3333 0.6667 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.6667 0.3333 0.5000 1 ]
agm003560043
PPu4S3
data_[Pu4P1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6121] _cell_length_b [5.6121] _cell_length_c [5.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pu4PS3] _chemical_formula_sum '[Pu4 P1 S3]' _cell_volume [176.7576] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 3 0.0000 0.0000 0.5000 1 Pu Pu1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 S S3 3 0.0000 0.5000 0.5000 1 ]
agm002097703
CrMgSb
data_[Mg2Cr2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6816] _cell_length_b [4.6816] _cell_length_c [7.9384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MgCrSb] _chemical_formula_sum '[Mg2 Cr2 Sb2]' _cell_volume [150.6798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.8191 1 Mg Mg1 1 0.6667 0.3333 0.3390 1 Cr Cr2 1 0.3333 0.6667 0.6143 1 Cr Cr3 1 0.3333 0.6667 0.9001 1 Sb Sb4 1 0.0000 0.0000 0.4690 1 Sb Sb5 1 0.6667 0.3333 0.9789 1 ]
oqmd-9229308
C2NdSeTi4
data_[Nd1Ti4C2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2095] _cell_length_b [3.2095] _cell_length_c [14.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NdTi4C2Se] _chemical_formula_sum '[Nd1 Ti4 C2 Se1]' _cell_volume [125.5319] _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 0.0000 1 Ti Ti1 2 0.0000 0.0000 0.3692 1 Ti Ti2 2 0.3333 0.6667 0.2116 1 C C3 2 0.6667 0.3333 0.2882 1 Se Se4 1 0.3333 0.6667 0.5000 1 ]
agm001287006
GeNiPmPu
data_[Pm4Pu4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0737] _cell_length_b [7.0737] _cell_length_c [7.0737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmPuNiGe] _chemical_formula_sum '[Pm4 Pu4 Ni4 Ge4]' _cell_volume [353.9445] _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 [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
agm004502584
Hg3KNa12Rb2
data_[K3Rb6Na36Hg9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.1779] _cell_length_b [12.1779] _cell_length_c [16.7071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KRb2(Na4Hg)3] _chemical_formula_sum '[K3 Rb6 Na36 Hg9]' _cell_volume [2145.7306] _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 6 0.0000 0.0000 0.3807 1 K K1 3 0.0000 0.0000 0.0000 1 Na Na2 18 0.0015 0.5008 0.3134 1 Na Na3 18 0.0579 0.5290 0.8852 1 Hg Hg4 9 0.0000 0.5000 0.5000 1 ]
agm004362604
AsBaCu2
data_[Ba1Cu2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.6854] _cell_length_b [4.3159] _cell_length_c [4.9684] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4469] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaCu2As] _chemical_formula_sum '[Ba1 Cu2 As1]' _cell_volume [99.8335] _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 0.7480 0.5000 0.2526 1 Cu Cu1 1 0.0025 0.0000 0.7955 1 Cu Cu2 1 0.2588 0.5000 0.7548 1 As As3 1 0.4908 0.0000 0.6971 1 ]
agm002769992
MoN2S
data_[Mo3S3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9420] _cell_length_b [2.9420] _cell_length_c [18.6604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MoSN2] _chemical_formula_sum '[Mo3 S3 N6]' _cell_volume [139.8706] _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 [ Mo Mo0 3 -0.0000 -0.0000 0.5000 1 S S1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1003 1 ]
oqmd-3400403
CdErTa
data_[Er4Ta4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8906] _cell_length_b [6.8906] _cell_length_c [6.8906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErTaCd] _chemical_formula_sum '[Er4 Ta4 Cd4]' _cell_volume [327.1640] _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 [ Er Er0 4 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm005835149
AcHg2Li4
data_[Li8Ac2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.4401] _cell_length_b [8.4401] _cell_length_c [4.4988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Li4AcHg2] _chemical_formula_sum '[Li8 Ac2 Hg4]' _cell_volume [320.4725] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0908 0.3498 0.0000 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2172 0.7828 0.0000 1 ]
oqmd-4800677
NOSiZn
data_[Zn4Si4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.0418] _cell_length_b [8.0081] _cell_length_c [4.7580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [ZnSiNO] _chemical_formula_sum '[Zn4 Si4 N4 O4]' _cell_volume [192.1063] _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 [ Zn Zn0 4 0.1101 0.4100 0.9414 1 Si Si1 4 0.0743 0.9054 0.0144 1 N N2 4 0.1104 0.9288 0.6535 1 O O3 4 0.0596 0.2732 0.5932 1 ]
agm001431390
Cu2MnNiV
data_[Mn1V1Cu2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4116] _cell_length_b [4.4116] _cell_length_c [4.2149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnVCu2Ni] _chemical_formula_sum '[Mn1 V1 Cu2 Ni1]' _cell_volume [82.0305] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
agm002274468
FeSn3Th
data_[Th2Fe2Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.7237] _cell_length_b [4.7237] _cell_length_c [10.6817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ThFeSn3] _chemical_formula_sum '[Th2 Fe2 Sn6]' _cell_volume [238.3402] _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 0.5599 1 Fe Fe1 2 0.0000 0.0000 0.2560 1 Sn Sn2 4 0.0000 0.5000 0.3285 1 Sn Sn3 2 0.0000 0.0000 0.0271 1 ]
oqmd-8527643
AlN2V3
data_[Al2V6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8786] _cell_length_b [2.8786] _cell_length_c [17.9012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AlV3N2] _chemical_formula_sum '[Al2 V6 N4]' _cell_volume [128.4643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.2500 1 V V1 4 0.3333 0.6667 0.6284 1 V V2 2 0.0000 0.0000 0.0000 1 N N3 4 0.3333 0.6667 0.0680 1 ]
agm001574129
HfPd2RhTi
data_[Hf1Ti1Pd2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9119] _cell_length_b [4.9119] _cell_length_c [4.3099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTiPd2Rh] _chemical_formula_sum '[Hf1 Ti1 Pd2 Rh1]' _cell_volume [103.9844] _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 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm005510653
BaK2
data_[K8Ba4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [10.0228] _cell_length_b [10.0228] _cell_length_c [10.0228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [K2Ba] _chemical_formula_sum '[K8 Ba4]' _cell_volume [1006.8595] _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 0.1201 0.6201 0.8799 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 ]
agm001925393
Ge2ScV
data_[Sc3V3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1874] _cell_length_b [4.1874] _cell_length_c [13.7693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScVGe2] _chemical_formula_sum '[Sc3 V3 Ge6]' _cell_volume [209.0865] _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 0.0000 1 V V1 3 -0.0000 -0.0000 0.5000 1 Ge Ge2 6 0.0000 0.0000 0.2354 1 ]
agm002875186
IrPZn2
data_[Zn8P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2699] _cell_length_b [7.2699] _cell_length_c [4.7239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2PIr] _chemical_formula_sum '[Zn8 P4 Ir4]' _cell_volume [249.6681] _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 [ Zn Zn0 8 0.2285 0.2500 0.6250 1 P P1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm2000066848
HoNiSe3
data_[Ho2Ni2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [18.6289] _cell_length_b [3.9551] _cell_length_c [11.4136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HoNiSe3] _chemical_formula_sum '[Ho2 Ni2 Se6]' _cell_volume [840.9572] _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 [ Ho Ho0 2 0.0000 0.0000 0.6364 1 Ni Ni1 2 0.0000 0.0000 0.9266 1 Se Se2 4 0.0974 0.0000 0.0550 1 Se Se3 2 0.0000 0.0000 0.3309 1 ]
oqmd-4660172
FeMgS3Zn
data_[Mg4Zn4Fe4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5734] _cell_length_b [11.9208] _cell_length_c [8.7971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgZnFeS3] _chemical_formula_sum '[Mg4 Zn4 Fe4 S12]' _cell_volume [374.7367] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2395 0.7500 1 Zn Zn1 4 0.0000 0.4760 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 S S3 8 0.0000 0.3650 0.0409 1 S S4 4 0.0000 0.0963 0.2500 1 ]
agm004222049
FeMgTc2
data_[Mg3Fe3Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7411] _cell_length_b [2.7411] _cell_length_c [26.7461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgFeTc2] _chemical_formula_sum '[Mg3 Fe3 Tc6]' _cell_volume [174.0403] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.0000 1 Fe Fe1 3 -0.0000 -0.0000 0.5000 1 Tc Tc2 6 0.0000 0.0000 0.2428 1 ]
agm005256352
CaCu2O4
data_[Ca4Cu8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1425] _cell_length_b [9.8656] _cell_length_c [9.5383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ca(CuO2)2] _chemical_formula_sum '[Ca4 Cu8 O16]' _cell_volume [295.7086] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3956 0.7500 1 Cu Cu1 8 0.0000 0.1370 0.5694 1 O O2 8 0.0000 0.2271 0.1055 1 O O3 4 0.0000 0.0620 0.7500 1 O O4 4 0.0000 0.5000 0.0000 1 ]
agm001981595
CHf2Th
data_[Hf6Th3C3] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2829] _cell_length_b [3.2829] _cell_length_c [27.0074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2ThC] _chemical_formula_sum '[Hf6 Th3 C3]' _cell_volume [252.0796] _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 [ Hf Hf0 6 0.0000 0.0000 0.1209 1 Th Th1 3 0.0000 0.0000 0.0000 1 C C2 3 -0.0000 -0.0000 0.5000 1 ]
agm005692537
IrPm6Rh2
data_[Pm12Ir2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7786] _cell_length_b [7.4054] _cell_length_c [11.9804] _cell_angle_alpha [90.0000] _cell_angle_beta [121.2068] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pm6IrRh2] _chemical_formula_sum '[Pm12 Ir2 Rh4]' _cell_volume [514.3772] _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 0.0946 0.6807 0.9308 1 Pm Pm1 4 0.2434 0.1771 0.9204 1 Pm Pm2 4 0.4154 0.5561 0.7484 1 Ir Ir3 2 0.5000 0.0000 0.5000 1 Rh Rh4 4 0.1824 0.6126 0.2321 1 ]
agm004691513
Cs3PmSe8Th3
data_[Cs9Pm3Th9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5730] _cell_length_b [8.5730] _cell_length_c [25.8034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3PmTh3Se8] _chemical_formula_sum '[Cs9 Pm3 Th9 Se24]' _cell_volume [1642.3660] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 9 0.0000 0.5000 0.5000 1 Pm Pm1 3 -0.0000 -0.0000 0.0000 1 Th Th2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0040 0.5020 0.2700 1 Se Se4 6 0.0000 0.0000 0.2685 1 ]
agm002960216
Be2C2Cl
data_[Be4C4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.0075] _cell_length_b [6.0075] _cell_length_c [3.0232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2C2Cl] _chemical_formula_sum '[Be4 C4 Cl2]' _cell_volume [109.1073] _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 [ Be Be0 4 0.1258 0.3742 0.0000 1 C C1 4 0.0796 0.5796 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
agm003368708
Er12Pt2Tl5
data_[Er24Tl10Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1660] _cell_length_b [7.0805] _cell_length_c [8.8839] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er12Tl5Pt2] _chemical_formula_sum '[Er24 Tl10 Pt4]' _cell_volume [1076.8427] _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 [ Er Er0 8 0.1492 0.2550 0.5213 1 Er Er1 8 0.1532 0.2497 0.9358 1 Er Er2 4 0.0054 0.5000 0.2915 1 Er Er3 4 0.0388 0.0000 0.1811 1 Tl Tl4 4 0.2124 0.5000 0.2474 1 Tl Tl5 4 0.2250 0.0000 0.2491 1 Tl Tl6 2 0.0000 0.0000 0.5000 1 Pt Pt7 4 0.0000 0.3062 0.0000 1 ]
agm003432105
Ac2AuSe3
data_[Ac4Au2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1305] _cell_length_b [4.9032] _cell_length_c [17.5311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac2AuSe3] _chemical_formula_sum '[Ac4 Au2 Se6]' _cell_volume [355.0582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.3599 1 Au Au1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.1811 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
agm001387255
InNaPbSr
data_[Na4Sr4In4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9360] _cell_length_b [7.9360] _cell_length_c [7.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaSrInPb] _chemical_formula_sum '[Na4 Sr4 In4 Pb4]' _cell_volume [499.8058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Sr Sr1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
agm003071685
Co3HTa
data_[Ta4Co12H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2353] _cell_length_b [4.4035] _cell_length_c [9.3430] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TaCo3H] _chemical_formula_sum '[Ta4 Co12 H4]' _cell_volume [205.2088] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.3057 0.5922 0.3449 1 Co Co1 4 0.0803 0.1028 0.3949 1 Co Co2 4 0.1924 0.0948 0.1441 1 Co Co3 4 0.4258 0.6062 0.1049 1 H H4 4 0.1099 0.7401 0.5014 1 ]
agm005100664
AgHfO6P
data_[Hf1Ag1P1O6] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.1530] _cell_length_b [5.1530] _cell_length_c [4.5916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [HfAgPO6] _chemical_formula_sum '[Hf1 Ag1 P1 O6]' _cell_volume [105.5880] _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 0.3333 0.6667 0.5000 1 Ag Ag1 1 0.6667 0.3333 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 O O3 6 0.0166 0.2847 0.2900 1 ]
oqmd-4207435
CeNaTa
data_[Na4Ce4Ta4] 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 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1773] _cell_length_b [7.1773] _cell_length_c [7.1773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCeTa] _chemical_formula_sum '[Na4 Ce4 Ta4]' _cell_volume [369.7245] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.7500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Ta Ta2 4 0.2500 0.2500 0.2500 1 ]
agm004031816
Ir2MoPb
data_[Mo1Ir2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9759] _cell_length_b [2.9759] _cell_length_c [7.7625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MoIr2Pb] _chemical_formula_sum '[Mo1 Ir2 Pb1]' _cell_volume [68.7449] _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 [ Mo Mo0 1 0.0000 0.0000 0.4701 1 Ir Ir1 1 0.0000 0.0000 0.0113 1 Ir Ir2 1 0.5000 0.5000 0.2608 1 Pb Pb3 1 0.5000 0.5000 0.7578 1 ]
agm004511366
Ba2Ge3InZn4
data_[Ba2Zn4In1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5712] _cell_length_b [4.5712] _cell_length_c [11.0518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Zn4InGe3] _chemical_formula_sum '[Ba2 Zn4 In1 Ge3]' _cell_volume [230.9397] _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 2 0.0000 0.5000 0.7622 1 Zn Zn1 2 0.0000 0.5000 0.3598 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.0000 1 In In4 1 0.5000 0.5000 0.5000 1 Ge Ge5 2 0.0000 0.5000 0.1251 1 Ge Ge6 1 0.0000 0.0000 0.5000 1 ]
agm002809856
CRuS2
data_[Ru4C4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1107] _cell_length_b [5.1107] _cell_length_c [8.4694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RuCS2] _chemical_formula_sum '[Ru4 C4 S8]' _cell_volume [221.2120] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2022 0.2500 0.6250 1 ]
agm003581746
DyNd3Y7
data_[Nd3Dy1Y7] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.1327] _cell_length_b [7.1327] _cell_length_c [8.7121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Nd3DyY7] _chemical_formula_sum '[Nd3 Dy1 Y7]' _cell_volume [383.8489] _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 0.1664 0.3328 0.2173 1 Y Y1 3 0.0014 0.5007 0.5532 1 Y Y2 3 0.3314 0.1657 0.8799 1 Dy Dy3 1 0.0000 0.0000 0.5545 1 Y Y4 1 0.3333 0.6667 0.8794 1 ]
agm004492188
Au12Ge3MgSr2
data_[Sr6Mg3Ge9Au36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.4883] _cell_length_b [9.4883] _cell_length_c [16.8786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Mg(GeAu4)3] _chemical_formula_sum '[Sr6 Mg3 Ge9 Au36]' _cell_volume [1315.9611] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.3882 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 Ge Ge2 9 0.0000 0.5000 0.5000 1 Au Au3 18 0.0041 0.5021 0.6495 1 Au Au4 18 0.0150 0.5075 0.8249 1 ]
mp-1047810
CaCu2Ni2O8
data_[Ca4Cu8Ni8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3958] _cell_length_b [8.5035] _cell_length_c [12.1205] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CaCu2(NiO4)2] _chemical_formula_sum '[Ca4 Cu8 Ni8 O32]' _cell_volume [657.5626] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1698 0.1788 0.9841 1 Cu Cu1 4 0.2688 0.6940 0.3822 1 Cu Cu2 4 0.4149 0.0392 0.3585 1 Ni Ni3 4 0.0807 0.0244 0.6739 1 Ni Ni4 4 0.3851 0.6021 0.6358 1 O O5 4 0.0108 0.7127 0.8796 1 O O6 4 0.1398 0.1049 0.3495 1 O O7 4 0.1553 0.0119 0.8139 1 O O8 4 0.1852 0.5987 0.5198 1 O O9 4 0.3140 0.0231 0.6013 1 O O10 4 0.3567 0.6479 0.7845 1 O O11 4 0.4687 0.1002 0.1188 1 O O12 4 0.4727 0.2308 0.4193 1 ]
agm003766042
FeHMn6
data_[Mn18Fe3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6021] _cell_length_b [6.6021] _cell_length_c [6.1096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Mn6FeH] _chemical_formula_sum '[Mn18 Fe3 H3]' _cell_volume [230.6255] _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 [ Mn Mn0 18 0.0467 0.2430 0.1724 1 Fe Fe1 3 0.0000 0.0000 0.5000 1 H H2 3 0.0000 0.0000 0.0000 1 ]
agm002370778
CrNbZn
data_[Nb3Zn3Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7479] _cell_length_b [7.7479] _cell_length_c [2.5865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [NbZnCr] _chemical_formula_sum '[Nb3 Zn3 Cr3]' _cell_volume [134.4662] _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 [ Nb Nb0 3 0.0000 0.6476 0.5000 1 Zn Zn1 3 0.0000 0.3103 0.0000 1 Cr Cr2 2 0.3333 0.6667 0.0000 1 Cr Cr3 1 0.0000 0.0000 0.5000 1 ]
agm004319353
CrOsPb
data_[Cr1Os1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.9770] _cell_length_b [2.9770] _cell_length_c [6.8372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CrOsPb] _chemical_formula_sum '[Cr1 Os1 Pb1]' _cell_volume [52.4780] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0332 1 Os Os1 1 0.3333 0.6667 0.2914 1 Pb Pb2 1 0.6667 0.3333 0.6754 1 ]
agm001256394
Ag3Ga5Hg12
data_[Ga40Ag24Hg96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.3661] _cell_length_b [16.3661] _cell_length_c [16.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ga5(AgHg4)3] _chemical_formula_sum '[Ga40 Ag24 Hg96]' _cell_volume [4383.6155] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 24 0.0000 0.2500 0.3750 1 Ga Ga1 16 0.0000 0.0000 0.0000 1 Ag Ag2 24 0.0000 0.2500 0.1250 1 Hg Hg3 96 0.0168 0.0765 0.6528 1 ]
agm004177901
AuIrSe2
data_[Ir3Au3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7772] _cell_length_b [3.7772] _cell_length_c [20.8143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [IrAuSe2] _chemical_formula_sum '[Ir3 Au3 Se6]' _cell_volume [257.1841] _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 [ Ir Ir0 3 0.0000 0.0000 0.2526 1 Au Au1 3 0.0000 0.0000 0.5047 1 Se Se2 3 0.0000 0.0000 0.7734 1 Se Se3 3 0.0000 0.0000 0.9693 1 ]
agm005772407
CdClO4
data_[Cd4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [5.0572] _cell_length_b [8.9662] _cell_length_c [9.0056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [CdClO4] _chemical_formula_sum '[Cd4 Cl4 O16]' _cell_volume [408.3504] _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 [ Cd Cd0 4 0.0000 0.1849 0.7500 1 Cl Cl1 4 0.0505 0.5000 0.0000 1 O O2 8 0.1148 0.3679 0.4745 1 O O3 8 0.2207 0.5276 0.1311 1 ]
agm006095944
Ce4PuSe5
data_[Ce8Pu2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.3657] _cell_length_b [9.3657] _cell_length_c [5.9310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ce4PuSe5] _chemical_formula_sum '[Ce8 Pu2 Se10]' _cell_volume [520.2497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.0992 0.6994 0.5000 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 Se Se2 8 0.0992 0.7035 0.0000 1 Se Se3 2 0.0000 0.0000 0.5000 1 ]
agm006009792
Ce4Cl12K
data_[K2Ce8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.9162] _cell_length_b [10.9162] _cell_length_c [10.6368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KCe4Cl12] _chemical_formula_sum '[K2 Ce8 Cl24]' _cell_volume [1267.5249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Cl Cl2 16 0.0000 0.2470 0.1823 1 Cl Cl3 8 0.1938 0.8062 0.5000 1 ]
agm004868101
CeDy4PmTb2
data_[Tb2Ce1Pm1Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1578] _cell_length_b [3.5546] _cell_length_c [11.7921] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0428] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2CePmDy4] _chemical_formula_sum '[Tb2 Ce1 Pm1 Dy4]' _cell_volume [254.1590] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.0000 0.5000 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Ce Ce2 1 0.0000 0.0000 0.0000 1 Pm Pm3 1 0.0000 0.5000 0.5000 1 Dy Dy4 2 0.2461 0.5000 0.2471 1 Dy Dy5 2 0.2480 0.0000 0.7515 1 ]
agm003759861
AgHfPd5
data_[Hf4Ag4Pd20] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3737] _cell_length_b [9.8008] _cell_length_c [6.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8725] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HfAgPd5] _chemical_formula_sum '[Hf4 Ag4 Pd20]' _cell_volume [543.7369] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.4692 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1144 0.3043 0.9806 1 Pd Pd3 8 0.2060 0.3810 0.6534 1 Pd Pd4 4 0.0000 0.2122 0.2500 1 ]
agm2000104256
As2Cu3Dy
data_[Dy2Cu6As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.3951] _cell_length_b [20.5060] _cell_length_c [7.5442] _cell_angle_alpha [90.0000] _cell_angle_beta [132.1337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [DyCu3As2] _chemical_formula_sum '[Dy2 Cu6 As4]' _cell_volume [618.9432] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.7651 0.0962 0.0870 1 Cu Cu1 2 0.0355 0.0836 0.6439 1 Cu Cu2 2 0.4724 0.0400 0.2984 1 Cu Cu3 2 0.9605 0.0174 0.8779 1 As As4 2 0.1995 0.1343 0.0108 1 As As5 2 0.4108 0.0660 0.5818 1 ]
agm002324974
Rh2U2Zn
data_[U4Zn2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2255] _cell_length_b [7.2255] _cell_length_c [3.7670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [U2ZnRh2] _chemical_formula_sum '[U4 Zn2 Rh4]' _cell_volume [196.6631] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.1615 0.6615 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1461 0.3539 0.0000 1 ]
agm003379811
Ca3Pb4Pm4
data_[Ca6Pm8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6900] _cell_length_b [10.0028] _cell_length_c [19.2733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca3(PmPb)4] _chemical_formula_sum '[Ca6 Pm8 Pb8]' _cell_volume [711.3771] _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 4 0.0000 0.0000 0.0903 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Pm Pm2 8 0.0000 0.1844 0.6653 1 Pb Pb3 4 0.0000 0.2729 0.5000 1 Pb Pb4 4 0.0000 0.5000 0.2728 1 ]
agm004667791
As2K3O8Sn
data_[K3Sn1As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8872] _cell_length_b [5.8872] _cell_length_c [7.7152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Sn(AsO4)2] _chemical_formula_sum '[K3 Sn1 As2 O8]' _cell_volume [231.5794] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.6955 1 K K1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 As As3 2 0.3333 0.6667 0.2450 1 O O4 6 0.1725 0.3449 0.3281 1 O O5 2 0.3333 0.6667 0.0275 1 ]
agm005017905
CuPrPt2Sc
data_[Pr2Sc2Cu2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9980] _cell_length_b [3.9980] _cell_length_c [12.7667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PrScCuPt2] _chemical_formula_sum '[Pr2 Sc2 Cu2 Pt4]' _cell_volume [204.0612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.7500 1 Cu Cu2 2 0.0000 0.5000 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.3920 1 ]
agm004383023
Os2ReZn
data_[Zn3Re3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7553] _cell_length_b [2.7553] _cell_length_c [26.5704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnReOs2] _chemical_formula_sum '[Zn3 Re3 Os6]' _cell_volume [174.6942] _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 [ Zn Zn0 3 0.0000 0.0000 0.2510 1 Re Re1 3 0.0000 0.0000 0.4975 1 Os Os2 3 0.0000 0.0000 0.0012 1 Os Os3 3 0.0000 0.0000 0.7503 1 ]
agm003585722
Cu8InMg3
data_[Mg9In3Cu24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0267] _cell_length_b [5.0267] _cell_length_c [24.1631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Mg3InCu8] _chemical_formula_sum '[Mg9 In3 Cu24]' _cell_volume [528.7591] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.4998 1 Mg Mg1 3 0.0000 0.0000 0.6254 1 Mg Mg2 3 0.0000 0.0000 0.9998 1 In In3 3 0.0000 0.0000 0.1245 1 Cu Cu4 9 0.0012 0.5006 0.5631 1 Cu Cu5 9 0.1668 0.3336 0.3953 1 Cu Cu6 3 0.0000 0.0000 0.3125 1 Cu Cu7 3 0.0000 0.0000 0.8128 1 ]
agm003725490
CoNpSi3
data_[Np4Co4Si12] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5428] _cell_length_b [3.6660] _cell_length_c [10.3415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NpCoSi3] _chemical_formula_sum '[Np4 Co4 Si12]' _cell_volume [285.9636] _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 [ Np Np0 4 0.1089 0.2500 0.0079 1 Co Co1 4 0.0793 0.2500 0.3528 1 Si Si2 4 0.0777 0.2500 0.5730 1 Si Si3 4 0.1382 0.7500 0.7900 1 Si Si4 4 0.1415 0.7500 0.2292 1 ]
oqmd-9763212
CaCu2GdSi4
data_[Ca2Gd2Cu4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9445] _cell_length_b [4.0677] _cell_length_c [17.2234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaGd(CuSi2)2] _chemical_formula_sum '[Ca2 Gd2 Cu4 Si8]' _cell_volume [276.3483] _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 0.6036 1 Gd Gd1 2 0.5000 0.0000 0.3975 1 Si Si2 2 0.0000 0.0000 0.2521 1 Cu Cu3 2 0.0000 0.0000 0.8281 1 Si Si4 2 0.0000 0.0000 0.9616 1 Si Si5 2 0.5000 0.0000 0.0361 1 Cu Cu6 2 0.5000 0.0000 0.1715 1 Si Si7 2 0.5000 0.0000 0.7496 1 ]
agm003625624
AgNa2Zn
data_[Na8Zn4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.1762] _cell_length_b [7.4051] _cell_length_c [5.5819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Na2ZnAg] _chemical_formula_sum '[Na8 Zn4 Ag4]' _cell_volume [379.2934] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1813 0.1535 0.2500 1 Zn Zn1 4 0.0000 0.5000 0.0000 1 Ag Ag2 4 0.0000 0.1966 0.7500 1 ]
agm006010275
Ag2La4Sb
data_[La12Ag6Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3950] _cell_length_b [5.3950] _cell_length_c [26.2563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Ag2Sb] _chemical_formula_sum '[La12 Ag6 Sb3]' _cell_volume [661.8315] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.1287 1 La La1 6 0.0000 0.0000 0.3797 1 Ag Ag2 6 0.0000 0.0000 0.2484 1 Sb Sb3 3 0.0000 0.0000 0.0000 1 ]
agm001647234
FeLaMgY2
data_[La1Y2Mg1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3326] _cell_length_b [5.3326] _cell_length_c [5.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaY2MgFe] _chemical_formula_sum '[La1 Y2 Mg1 Fe1]' _cell_volume [144.6912] _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 Y Y1 2 0.0000 0.5000 0.0000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 Fe Fe3 1 0.0000 0.0000 0.0000 1 ]
agm005195688
CeDyMgTc
data_[Ce1Dy1Mg1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3937] _cell_length_b [3.3937] _cell_length_c [8.5531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CeDyMgTc] _chemical_formula_sum '[Ce1 Dy1 Mg1 Tc1]' _cell_volume [98.5053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.3763 1 Dy Dy1 1 0.5000 0.5000 0.7728 1 Mg Mg2 1 0.0000 0.0000 0.0711 1 Tc Tc3 1 0.0000 0.0000 0.5644 1 ]
agm006023249
CdCu9Ge3
data_[Cd1Cu9Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0283] _cell_length_b [5.3245] _cell_length_c [7.5173] _cell_angle_alpha [86.4793] _cell_angle_beta [89.1524] _cell_angle_gamma [81.7515] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cd(Cu3Ge)3] _chemical_formula_sum '[Cd1 Cu9 Ge3]' _cell_volume [198.8013] _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 [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.2447 0.7380 0.7392 1 Cu Cu2 2 0.2645 0.2618 0.2490 1 Cu Cu3 2 0.2970 0.2369 0.7572 1 Cu Cu4 1 0.0000 0.5000 0.5000 1 Cu Cu5 1 0.5000 0.0000 0.5000 1 Cu Cu6 1 0.5000 0.5000 0.0000 1 Ge Ge7 1 0.0000 0.0000 0.5000 1 Ge Ge8 1 0.0000 0.5000 0.0000 1 Ge Ge9 1 0.5000 0.5000 0.5000 1 ]
agm002570995
AuP3Sr
data_[Sr1P3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9405] _cell_length_b [4.9405] _cell_length_c [4.9405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrP3Au] _chemical_formula_sum '[Sr1 P3 Au1]' _cell_volume [120.5927] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 P P1 3 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
agm002863242
Ba2NaTi
data_[Ba8Na4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.3897] _cell_length_b [9.3897] _cell_length_c [7.4050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2NaTi] _chemical_formula_sum '[Ba8 Na4 Ti4]' _cell_volume [652.8721] _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 8 0.2369 0.2500 0.1250 1 Na Na1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0000 1 ]
agm004845753
NdP4PaTh2
data_[Nd1Th2Pa1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1009] _cell_length_b [4.1019] _cell_length_c [7.1017] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdTh2PaP4] _chemical_formula_sum '[Nd1 Th2 Pa1 P4]' _cell_volume [195.0258] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.0000 1 Th Th1 1 0.0000 0.0000 0.0000 1 Th Th2 1 0.0000 0.5000 0.5000 1 Pa Pa3 1 0.5000 0.0000 0.5000 1 P P4 2 0.2539 0.0000 0.7426 1 P P5 2 0.2594 0.5000 0.2599 1 ]
agm001640864
GaLa2RuTe
data_[La2Ga1Te1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4656] _cell_length_b [5.4656] _cell_length_c [4.8161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2GaTeRu] _chemical_formula_sum '[La2 Ga1 Te1 Ru1]' _cell_volume [143.8706] _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 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
oqmd-6567006
CuI2MnY2
data_[Y2Mn1Cu1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1245] _cell_length_b [4.1245] _cell_length_c [12.1116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Y2MnCuI2] _chemical_formula_sum '[Y2 Mn1 Cu1 I2]' _cell_volume [178.4328] _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 1 0.3333 0.6667 0.3415 1 Y Y1 1 0.3333 0.6667 0.6600 1 Mn Mn2 1 0.6667 0.3333 0.5035 1 Cu Cu3 1 0.0000 0.0000 0.4936 1 I I4 1 0.0000 0.0000 0.8320 1 I I5 1 0.6667 0.3333 0.1693 1 ]
agm005475781
Ru4TcTe
data_[Tc4Te4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2874] _cell_length_b [7.2874] _cell_length_c [7.2874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcTeRu4] _chemical_formula_sum '[Tc4 Te4 Ru16]' _cell_volume [387.0057] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 Ru Ru2 16 0.1241 0.1241 0.6241 1 ]
agm002752152
HgIn2Zn
data_[Zn4In8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3087] _cell_length_b [7.3087] _cell_length_c [7.3087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnIn2Hg] _chemical_formula_sum '[Zn4 In8 Hg4]' _cell_volume [390.4049] _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 [ Zn Zn0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]
agm002686890
BrCdK2
data_[K8Cd4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5642] _cell_length_b [8.5642] _cell_length_c [8.5642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2CdBr] _chemical_formula_sum '[K8 Cd4 Br4]' _cell_volume [628.1456] _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 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm005119921
LiMg2Tm
data_[Li3Tm3Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2834] _cell_length_b [3.2834] _cell_length_c [31.8334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiTmMg2] _chemical_formula_sum '[Li3 Tm3 Mg6]' _cell_volume [297.2111] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.3328 1 Tm Tm1 3 0.0000 0.0000 0.5004 1 Mg Mg2 3 0.0000 0.0000 0.7452 1 Mg Mg3 3 0.0000 0.0000 0.9217 1 ]
agm002913725
C2FeNb2
data_[Nb4Fe2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0523] _cell_length_b [4.0523] _cell_length_c [8.3982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb2FeC2] _chemical_formula_sum '[Nb4 Fe2 C4]' _cell_volume [137.9065] _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 0.0000 0.3258 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.5000 0.2500 1 ]
agm001581814
BaIrMg2O
data_[Ba1Mg2Ir1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2528] _cell_length_b [4.2528] _cell_length_c [5.3831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMg2IrO] _chemical_formula_sum '[Ba1 Mg2 Ir1 O1]' _cell_volume [97.3590] _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 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm006007390
CeHo6Pm8
data_[Ce3Pm24Ho18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.0815] _cell_length_b [9.0815] _cell_length_c [20.8293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce(Pm4Ho3)2] _chemical_formula_sum '[Ce3 Pm24 Ho18]' _cell_volume [1487.7301] _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 [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Pm Pm1 18 0.0809 0.5612 0.8043 1 Pm Pm2 6 0.0000 0.0000 0.4222 1 Ho Ho3 18 0.0480 0.2444 0.7066 1 ]
agm002875530
Hg2MnP
data_[Mn4Hg8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.9846] _cell_length_b [8.9846] _cell_length_c [4.6430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnHg2P] _chemical_formula_sum '[Mn4 Hg8 P4]' _cell_volume [374.7961] _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 [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Hg Hg1 8 0.1575 0.2500 0.6250 1 P P2 4 0.0000 0.0000 0.5000 1 ]
oqmd-5663557
AsTaTh
data_[Th4Ta4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5903] _cell_length_b [6.5903] _cell_length_c [6.5903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThTaAs] _chemical_formula_sum '[Th4 Ta4 As4]' _cell_volume [286.2320] _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 [ Th Th0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
agm005921048
BeI3Pr3
data_[Pr24Be8I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4_132] _cell_length_a [12.4741] _cell_length_b [12.4741] _cell_length_c [12.4741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [214] _chemical_formula_structural [Pr3BeI3] _chemical_formula_sum '[Pr24 Be8 I24]' _cell_volume [1941.0174] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 24 0.1077 0.3577 0.1250 1 Be Be1 8 0.1250 0.1250 0.1250 1 I I2 24 0.1155 0.1345 0.6250 1 ]
agm005157868
CuNd2PmS5
data_[Pm4Nd8Cu4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9447] _cell_length_b [17.2531] _cell_length_c [11.6575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmNd2CuS5] _chemical_formula_sum '[Pm4 Nd8 Cu4 S20]' _cell_volume [793.3853] _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 [ Pm Pm0 4 0.0000 0.1948 0.0103 1 Nd Nd1 4 0.0000 0.1065 0.6849 1 Nd Nd2 4 0.0000 0.1180 0.3120 1 Cu Cu3 4 0.0000 0.4428 0.4534 1 S S4 4 0.0000 0.0410 0.0581 1 S S5 4 0.0000 0.2913 0.6811 1 S S6 4 0.0000 0.3200 0.3441 1 S S7 4 0.0000 0.3587 0.0022 1 S S8 4 0.0000 0.4984 0.7778 1 ]
agm004732418
NaPr3Sm4Te8
data_[Na3Pr9Sm12Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9720] _cell_length_b [8.9720] _cell_length_c [22.0178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaPr3(SmTe2)4] _chemical_formula_sum '[Na3 Pr9 Sm12 Te24]' _cell_volume [1534.9066] _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 3 -0.0000 -0.0000 0.0000 1 Pr Pr1 9 0.0000 0.5000 0.0000 1 Sm Sm2 9 0.0000 0.5000 0.5000 1 Sm Sm3 3 -0.0000 -0.0000 0.5000 1 Te Te4 18 0.0045 0.5023 0.7512 1 Te Te5 6 0.0000 0.0000 0.2478 1 ]
agm001304226
CeGdPtTc
data_[Ce4Gd4Tc4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Gd 1.2000 1.8000 1.0750 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9903] _cell_length_b [6.9903] _cell_length_c [6.9903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeGdTcPt] _chemical_formula_sum '[Ce4 Gd4 Tc4 Pt4]' _cell_volume [341.5732] _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 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm005067972
Cl5LiRbU
data_[Rb4Li4U4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1654] _cell_length_b [12.3738] _cell_length_c [10.3114] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6001] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbLiUCl5] _chemical_formula_sum '[Rb4 Li4 U4 Cl20]' _cell_volume [1071.6090] _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 0.3474 0.7500 1 Li Li1 4 0.0000 0.3101 0.2500 1 U U2 4 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.1073 0.2011 0.1146 1 Cl Cl4 8 0.1900 0.4327 0.4190 1 Cl Cl5 4 0.0000 0.0816 0.7500 1 ]
agm006004481
CoRu2Tm4
data_[Tm12Co3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7335] _cell_length_b [4.7335] _cell_length_c [22.8291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4CoRu2] _chemical_formula_sum '[Tm12 Co3 Ru6]' _cell_volume [442.9738] _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 6 0.0000 0.0000 0.1249 1 Tm Tm1 6 0.0000 0.0000 0.3755 1 Co Co2 3 0.0000 0.0000 0.0000 1 Ru Ru3 6 0.0000 0.0000 0.2520 1 ]
agm001613591
Ba2GaIrN
data_[Ba2Ga1Ir1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9151] _cell_length_b [5.9151] _cell_length_c [3.7865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2GaIrN] _chemical_formula_sum '[Ba2 Ga1 Ir1 N1]' _cell_volume [132.4859] _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 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm003478477
Al2BiSm5
data_[Sm20Al8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.4789] _cell_length_b [8.4789] _cell_length_c [13.0432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Sm5Al2Bi] _chemical_formula_sum '[Sm20 Al8 Bi4]' _cell_volume [937.6875] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1579 0.3421 0.3554 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Al Al2 8 0.1392 0.3608 0.0000 1 Bi Bi3 4 0.0000 0.0000 0.2500 1 ]
agm2000134789
Cl8Co3Hg
data_[Co3Hg1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [7.0059] _cell_length_b [18.0762] _cell_length_c [6.0442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Co3HgCl8] _chemical_formula_sum '[Co3 Hg1 Cl8]' _cell_volume [765.4367] _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 2 0.2335 0.0000 0.5043 1 Co Co1 1 0.0000 0.0000 0.9947 1 Hg Hg2 1 0.5000 0.0000 0.9939 1 Cl Cl3 4 0.2272 0.0850 0.1809 1 Cl Cl4 2 0.0000 0.0840 0.6769 1 Cl Cl5 2 0.5000 0.0847 0.6235 1 ]
agm001360804
AuGaHgNd
data_[Nd4Ga4Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1474] _cell_length_b [7.1474] _cell_length_c [7.1474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdGaHgAu] _chemical_formula_sum '[Nd4 Ga4 Hg4 Au4]' _cell_volume [365.1229] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm002865507
HfNa2Nb
data_[Na8Hf4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4824] _cell_length_b [8.4824] _cell_length_c [5.2868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2HfNb] _chemical_formula_sum '[Na8 Hf4 Nb4]' _cell_volume [380.3926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2410 0.2500 0.6250 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 ]
oqmd-5031044
CdOsTe2
data_[Cd4Te8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0567] _cell_length_b [7.0567] _cell_length_c [7.0567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdTe2Os] _chemical_formula_sum '[Cd4 Te8 Os4]' _cell_volume [351.3983] _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 [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
agm003586631
CaPr3Zn8
data_[Ca3Pr9Zn24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.6184] _cell_length_b [5.6184] _cell_length_c [27.3314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaPr3Zn8] _chemical_formula_sum '[Ca3 Pr9 Zn24]' _cell_volume [747.1645] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.1255 1 Pr Pr1 3 0.0000 0.0000 0.0001 1 Pr Pr2 3 0.0000 0.0000 0.4996 1 Pr Pr3 3 0.0000 0.0000 0.6246 1 Zn Zn4 9 0.0008 0.5004 0.5624 1 Zn Zn5 9 0.0030 0.5015 0.0625 1 Zn Zn6 3 0.0000 0.0000 0.3121 1 Zn Zn7 3 0.0000 0.0000 0.8132 1 ]
agm004434071
OsPtTl2
data_[Tl2Os1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9409] _cell_length_b [3.8716] _cell_length_c [8.0893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Tl2OsPt] _chemical_formula_sum '[Tl2 Os1 Pt1]' _cell_volume [92.1067] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.9538 1 Tl Tl1 1 0.5000 0.5000 0.2986 1 Os Os2 1 0.0000 0.0000 0.5667 1 Pt Pt3 1 0.5000 0.5000 0.6809 1 ]
agm002590511
CsSc3Y
data_[Cs1Y1Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3377] _cell_length_b [5.3377] _cell_length_c [5.3377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsYSc3] _chemical_formula_sum '[Cs1 Y1 Sc3]' _cell_volume [152.0806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Sc Sc2 3 0.0000 0.0000 0.5000 1 ]
agm003836257
AlMoTl2
data_[Al4Tl8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1142] _cell_length_b [7.1142] _cell_length_c [7.1142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlTl2Mo] _chemical_formula_sum '[Al4 Tl8 Mo4]' _cell_volume [360.0699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
agm2000000995
H2Sr
data_[Sr4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [4.2218] _cell_length_b [17.5116] _cell_length_c [13.8496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [54] _chemical_formula_structural [SrH2] _chemical_formula_sum '[Sr4 H8]' _cell_volume [1023.9079] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.5000 0.3744 1 H H1 4 0.0000 0.4283 0.2500 1 H H2 4 0.2500 0.5000 0.0509 1 ]
agm006022662
CdI8Mn3
data_[Mn9Cd3I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4055] _cell_length_b [8.4055] _cell_length_c [22.5023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn3CdI8] _chemical_formula_sum '[Mn9 Cd3 I24]' _cell_volume [1376.8326] _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 [ Mn Mn0 9 0.0000 0.5000 0.0000 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 I I2 18 0.0081 0.5041 0.2588 1 I I3 6 0.0000 0.0000 0.2604 1 ]
agm001636189
Hf2IrLiN
data_[Li1Hf2Ir1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4171] _cell_length_b [4.4171] _cell_length_c [3.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHf2IrN] _chemical_formula_sum '[Li1 Hf2 Ir1 N1]' _cell_volume [72.6186] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Hf Hf1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm003962780
ClPt2Sb
data_[Sb4Pt8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7093] _cell_length_b [6.7093] _cell_length_c [6.7093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbPt2Cl] _chemical_formula_sum '[Sb4 Pt8 Cl4]' _cell_volume [302.0158] _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 [ Sb Sb0 4 0.2500 0.2500 0.7500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.5000 1 ]
agm001333647
LiNiPbSn
data_[Li4Ni4Sn4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7247] _cell_length_b [6.7247] _cell_length_c [6.7247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNiSnPb] _chemical_formula_sum '[Li4 Ni4 Sn4 Pb4]' _cell_volume [304.1046] _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 Ni Ni1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]