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agm002541419
NOPt3
data_[Pt3N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1208] _cell_length_b [4.1208] _cell_length_c [4.1208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pt3NO] _chemical_formula_sum '[Pt3 N1 O1]' _cell_volume [69.9750] _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 [ Pt Pt0 3 0.0000 0.0000 0.5000 1 N N1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
agm002641525
BHgRu2
data_[Hg4B4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0735] _cell_length_b [6.0735] _cell_length_c [6.0735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HgBRu2] _chemical_formula_sum '[Hg4 B4 Ru8]' _cell_volume [224.0387] _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 [ Hg Hg0 4 0.0000 0.0000 0.5000 1 B B1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
agm001289168
DyGeLaTl
data_[La4Dy4Tl4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5705] _cell_length_b [7.5705] _cell_length_c [7.5705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaDyTlGe] _chemical_formula_sum '[La4 Dy4 Tl4 Ge4]' _cell_volume [433.8851] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.0000 0.0000 0.5000 1 ]
agm001612325
CdCoLi2N
data_[Li2Cd1Co1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2562] _cell_length_b [4.2562] _cell_length_c [3.5149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2CdCoN] _chemical_formula_sum '[Li2 Cd1 Co1 N1]' _cell_volume [63.6747] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm003428035
Ag3AlTb2
data_[Tb16Al8Ag24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.8510] _cell_length_b [9.4086] _cell_length_c [16.4587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Tb2AlAg3] _chemical_formula_sum '[Tb16 Al8 Ag24]' _cell_volume [1060.9086] _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 [ Tb Tb0 8 0.2455 0.0000 0.0000 1 Tb Tb1 8 0.2500 0.2500 0.2500 1 Al Al2 8 0.0000 0.0000 0.3330 1 Ag Ag3 16 0.0000 0.2419 0.4149 1 Ag Ag4 8 0.0000 0.0000 0.1712 1 ]
agm002921377
FeY2Zn2
data_[Y4Zn4Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4468] _cell_length_b [3.4468] _cell_length_c [17.7580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2Zn2Fe] _chemical_formula_sum '[Y4 Zn4 Fe2]' _cell_volume [210.9701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.4092 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 ]
agm005778798
AcCd3Ni
data_[Ac2Cd6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6713] _cell_length_b [6.2068] _cell_length_c [6.7232] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcCd3Ni] _chemical_formula_sum '[Ac2 Cd6 Ni2]' _cell_volume [236.5998] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.3479 0.2500 0.8628 1 Cd Cd1 4 0.1413 0.0124 0.3049 1 Cd Cd2 2 0.3776 0.7500 0.6298 1 Ni Ni3 2 0.1478 0.7500 0.9752 1 ]
agm002649642
BaBrRh2
data_[Ba4Rh8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0366] _cell_length_b [7.0366] _cell_length_c [7.0366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaRh2Br] _chemical_formula_sum '[Ba4 Rh8 Br4]' _cell_volume [348.4046] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm001328610
CaCdPrTl
data_[Ca4Pr4Tl4Cd4] 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 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7689] _cell_length_b [7.7689] _cell_length_c [7.7689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPrTlCd] _chemical_formula_sum '[Ca4 Pr4 Tl4 Cd4]' _cell_volume [468.8969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
agm003683136
DyNd8Pm5
data_[Pm10Nd16Dy2] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.8143] _cell_length_b [9.8143] _cell_length_c [10.3125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Pm5Nd8Dy] _chemical_formula_sum '[Pm10 Nd16 Dy2]' _cell_volume [993.3121] _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 8 0.1066 0.2080 0.0755 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Nd Nd2 8 0.0694 0.3269 0.4042 1 Nd Nd3 8 0.0838 0.1826 0.7459 1 Dy Dy4 2 0.0000 0.5000 0.7500 1 ]
agm2000016015
ClIn
data_[In2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.0171] _cell_length_b [6.9458] _cell_length_c [18.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [92.4747] _symmetry_Int_Tables_number [2] _chemical_formula_structural [InCl] _chemical_formula_sum '[In2 Cl2]' _cell_volume [510.7409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0160 0.1999 0.0907 1 Cl Cl1 1 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.5000 0.0000 0.0000 1 ]
agm005796496
GeNd6Si2
data_[Nd24Si8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.7532] _cell_length_b [10.0147] _cell_length_c [10.3646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd6Si2Ge] _chemical_formula_sum '[Nd24 Si8 Ge4]' _cell_volume [1012.3603] _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 8 0.0000 0.1996 0.2436 1 Nd Nd1 8 0.2101 0.5000 0.1760 1 Nd Nd2 8 0.2310 0.3194 0.5000 1 Si Si3 4 0.0000 0.3757 0.0000 1 Si Si4 4 0.0000 0.5000 0.3857 1 Ge Ge5 2 0.0000 0.0000 0.0000 1 Ge Ge6 2 0.0000 0.0000 0.5000 1 ]
agm001033959
ClPS
data_[P4S4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6501] _cell_length_b [3.1005] _cell_length_c [8.6120] _cell_angle_alpha [90.0000] _cell_angle_beta [115.9024] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PSCl] _chemical_formula_sum '[P4 S4 Cl4]' _cell_volume [327.8623] _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 [ P P0 4 0.1838 0.0000 0.1341 1 S S1 4 0.1903 0.0000 0.7874 1 Cl Cl2 4 0.1029 0.5000 0.2736 1 ]
agm003927391
Ba2BeCa
data_[Ba4Ca2Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8409] _cell_length_b [4.7370] _cell_length_c [18.5439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba2CaBe] _chemical_formula_sum '[Ba4 Ca2 Be2]' _cell_volume [337.3977] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1551 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Be Be2 2 0.0000 0.5000 0.5000 1 ]
agm003881201
CdClIr2
data_[Cd2Ir4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.3084] _cell_length_b [2.9417] _cell_length_c [7.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4959] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CdIr2Cl] _chemical_formula_sum '[Cd2 Ir4 Cl2]' _cell_volume [169.5819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0444 0.5000 0.4506 1 Ir Ir1 2 0.2313 0.5000 0.2055 1 Ir Ir2 2 0.4553 0.5000 0.0789 1 Cl Cl3 2 0.2690 0.0000 0.7650 1 ]
agm001426431
AgFe2PtSc
data_[Sc1Fe2Ag1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5641] _cell_length_b [4.5641] _cell_length_c [4.9169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScFe2AgPt] _chemical_formula_sum '[Sc1 Fe2 Ag1 Pt1]' _cell_volume [102.4241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm005887035
MoReTc3
data_[Re2Tc6Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9999] _cell_length_b [5.0931] _cell_length_c [7.1552] _cell_angle_alpha [80.5601] _cell_angle_beta [73.9516] _cell_angle_gamma [62.6540] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ReTc3Mo] _chemical_formula_sum '[Re2 Tc6 Mo2]' _cell_volume [155.3917] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0539 0.0131 0.8263 1 Re Re1 2 0.1034 0.5122 0.6772 1 Tc Tc2 2 0.3555 0.2752 0.9986 1 Tc Tc3 2 0.4142 0.4609 0.3067 1 Mo Mo4 2 0.3201 0.9690 0.4084 1 ]
agm001189136
Cu4UV
data_[U4V4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0471] _cell_length_b [7.0471] _cell_length_c [7.0471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UVCu4] _chemical_formula_sum '[U4 V4 Cu16]' _cell_volume [349.9651] _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 [ U U0 4 0.0000 0.0000 0.0000 1 V V1 4 0.2500 0.2500 0.2500 1 Cu Cu2 16 0.1242 0.1242 0.6242 1 ]
agm004040603
BrFeSi2
data_[Fe2Si4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7118] _cell_length_b [7.6739] _cell_length_c [2.9658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [FeSi2Br] _chemical_formula_sum '[Fe2 Si4 Br2]' _cell_volume [129.9963] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.5000 0.5000 1 Si Si1 4 0.2500 0.2500 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 ]
agm004090545
AsCoTl
data_[Tl1Co1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4190] _cell_length_b [3.4190] _cell_length_c [5.8013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TlCoAs] _chemical_formula_sum '[Tl1 Co1 As1]' _cell_volume [58.7292] _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 0.6667 0.3333 0.6355 1 Co Co1 1 0.3333 0.6667 0.2824 1 As As2 1 0.0000 0.0000 0.0821 1 ]
agm005088632
I6LiSrY
data_[Sr2Li2Y2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.7392] _cell_length_b [7.7392] _cell_length_c [14.4144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [SrLiYI6] _chemical_formula_sum '[Sr2 Li2 Y2 I12]' _cell_volume [747.6861] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Li Li1 2 0.3333 0.6667 0.2500 1 Y Y2 2 0.3333 0.6667 0.7500 1 I I3 12 0.0023 0.3560 0.1307 1 ]
agm004705754
In4N3Pr12Sn
data_[Pr24In8Sn2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [10.5765] _cell_length_b [10.5765] _cell_length_c [10.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pr12In4SnN3] _chemical_formula_sum '[Pr24 In8 Sn2 N6]' _cell_volume [1183.0999] _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 12 0.0000 0.0000 0.2758 1 Pr Pr1 12 0.0000 0.2500 0.5000 1 In In2 8 0.2500 0.2500 0.2500 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 N N4 6 0.0000 0.0000 0.5000 1 ]
agm003698715
MgPr6Sm8
data_[Pr18Sm24Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2304] _cell_length_b [9.2304] _cell_length_c [21.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr6Sm8Mg] _chemical_formula_sum '[Pr18 Sm24 Mg3]' _cell_volume [1550.9763] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0538 0.2519 0.7070 1 Sm Sm1 18 0.0824 0.5617 0.8075 1 Sm Sm2 6 0.0000 0.0000 0.4229 1 Mg Mg3 3 0.0000 0.0000 0.0000 1 ]
agm004720238
As3Pr8S4Se
data_[Pr24As9Se3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4338] _cell_length_b [8.4338] _cell_length_c [20.5038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr8As3SeS4] _chemical_formula_sum '[Pr24 As9 Se3 S12]' _cell_volume [1263.0254] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0058 0.5029 0.2479 1 Pr Pr1 6 0.0000 0.0000 0.2492 1 As As2 9 0.0000 0.5000 0.0000 1 Se Se3 3 -0.0000 -0.0000 0.0000 1 S S4 9 0.0000 0.5000 0.5000 1 S S5 3 -0.0000 -0.0000 0.5000 1 ]
agm001614881
HIrTcW2
data_[Tc1H1Ir1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0142] _cell_length_b [4.0142] _cell_length_c [3.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcHIrW2] _chemical_formula_sum '[Tc1 H1 Ir1 W2]' _cell_volume [63.0808] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
agm003760018
CrNiPd5
data_[Cr4Ni4Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4177] _cell_length_b [8.6275] _cell_length_c [6.9022] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CrNiPd5] _chemical_formula_sum '[Cr4 Ni4 Pd20]' _cell_volume [477.9829] _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 [ Cr Cr0 4 0.0000 0.4749 0.7500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1055 0.2795 0.4739 1 Pd Pd3 8 0.2057 0.4157 0.1593 1 Pd Pd4 4 0.0000 0.2022 0.7500 1 ]
agm005915814
NTeTl3
data_[Tl6Te2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7914] _cell_length_b [7.0608] _cell_length_c [9.7923] _cell_angle_alpha [97.2532] _cell_angle_beta [96.2231] _cell_angle_gamma [102.4105] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tl3TeN] _chemical_formula_sum '[Tl6 Te2 N2]' _cell_volume [317.7951] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.1880 0.3598 0.0643 1 Tl Tl1 2 0.2394 0.3920 0.6448 1 Tl Tl2 2 0.4304 0.9406 0.1546 1 Te Te3 2 0.3242 0.7747 0.5394 1 N N4 2 0.4219 0.3512 0.8481 1 ]
agm005737009
O5PuTm
data_[Tm4Pu4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1534] _cell_length_b [6.4452] _cell_length_c [8.0334] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1349] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TmPuO5] _chemical_formula_sum '[Tm4 Pu4 O20]' _cell_volume [425.4764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.4584 0.7500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0084 0.3034 0.4599 1 O O3 8 0.2309 0.0140 0.1192 1 O O4 4 0.0000 0.1144 0.7500 1 ]
oqmd-2295468
AsMgZn2
data_[Mg4Zn8As4] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6403] _cell_length_b [6.6403] _cell_length_c [6.6403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZn2As] _chemical_formula_sum '[Mg4 Zn8 As4]' _cell_volume [292.8002] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 As As3 4 0.2500 0.2500 0.7500 1 ]
agm006024245
P4Sc3Tb
data_[Tb2Sc6P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6515] _cell_length_b [10.8265] _cell_length_c [3.8337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbSc3P4] _chemical_formula_sum '[Tb2 Sc6 P8]' _cell_volume [317.5760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.2500 0.2500 0.0000 1 Sc Sc2 2 0.0000 0.5000 0.5000 1 P P3 4 0.0000 0.2557 0.5000 1 P P4 4 0.2385 0.5000 0.0000 1 ]
oqmd-7983504
Cl4Li2Pb
data_[Li4Pb2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6104] _cell_length_b [5.6104] _cell_length_c [13.3773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2PbCl4] _chemical_formula_sum '[Li4 Pb2 Cl8]' _cell_volume [421.0759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3724 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.2096 1 Cl Cl3 4 0.0000 0.5000 0.0000 1 ]
oqmd-8893211
AsC2GaTa4
data_[Ta4Ga1As1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2407] _cell_length_b [3.2407] _cell_length_c [12.6874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ta4GaAsC2] _chemical_formula_sum '[Ta4 Ga1 As1 C2]' _cell_volume [115.3966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.1665 1 Ta Ta1 2 0.3333 0.6667 0.3506 1 Ga Ga2 1 0.3333 0.6667 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 C C4 2 0.6667 0.3333 0.2570 1 ]
agm002856870
Ag2IMo
data_[Ag8Mo4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1211] _cell_length_b [8.1211] _cell_length_c [5.6066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ag2MoI] _chemical_formula_sum '[Ag8 Mo4 I4]' _cell_volume [369.7680] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.2382 0.2500 0.6250 1 Mo Mo1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
agm003960566
BePtTa2
data_[Ta6Be3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9022] _cell_length_b [2.9022] _cell_length_c [25.6461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ta2BePt] _chemical_formula_sum '[Ta6 Be3 Pt3]' _cell_volume [187.0709] _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 [ Ta Ta0 3 0.0000 0.0000 0.7606 1 Ta Ta1 3 0.0000 0.0000 0.9952 1 Be Be2 3 0.0000 0.0000 0.5061 1 Pt Pt3 3 0.0000 0.0000 0.2381 1 ]
agm002804308
BrIrMo2
data_[Mo8Ir4Br4] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7346] _cell_length_b [5.7346] _cell_length_c [11.2313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mo2IrBr] _chemical_formula_sum '[Mo8 Ir4 Br4]' _cell_volume [369.3487] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 8 0.2321 0.2500 0.1250 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm005557188
Br3I2Se2
data_[Se2I2Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.3053] _cell_length_b [6.8129] _cell_length_c [8.7603] _cell_angle_alpha [90.9706] _cell_angle_beta [92.3553] _cell_angle_gamma [97.8982] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Se2I2Br3] _chemical_formula_sum '[Se2 I2 Br3]' _cell_volume [372.3375] _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 [ Se Se0 1 0.3965 0.1430 0.4900 1 Se Se1 1 0.5211 0.8316 0.4649 1 I I2 1 0.2635 0.0964 0.7721 1 I I3 1 0.7573 0.9106 0.2283 1 Br Br4 1 0.1445 0.0500 0.0802 1 Br Br5 1 0.1480 0.5904 0.4603 1 Br Br6 1 0.7691 0.3781 0.5042 1 ]
agm003433360
Ce3PuSn2
data_[Ce3Pu1Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5297] _cell_length_b [4.5297] _cell_length_c [8.7600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce3PuSn2] _chemical_formula_sum '[Ce3 Pu1 Sn2]' _cell_volume [179.7425] _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 2 0.0000 0.5000 0.6437 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Sn Sn3 2 0.0000 0.5000 0.2713 1 ]
agm005899520
AsHO3
data_[As4H4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0657] _cell_length_b [8.0602] _cell_length_c [5.1186] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AsHO3] _chemical_formula_sum '[As4 H4 O12]' _cell_volume [271.8916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.2391 0.1875 0.3870 1 H H1 4 0.1377 0.5805 0.7385 1 O O2 4 0.0636 0.1995 1.0000 1 O O3 4 0.2374 0.5280 0.9098 1 O O4 4 0.4088 0.2078 0.7593 1 ]
agm005092716
CrO6PtSr
data_[Sr1Cr1Pt1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.2095] _cell_length_b [5.2095] _cell_length_c [5.3759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [SrCrPtO6] _chemical_formula_sum '[Sr1 Cr1 Pt1 O6]' _cell_volume [126.3478] _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 0.6667 0.3333 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0418 0.3225 0.7001 1 ]
agm004054407
Re2Rh
data_[Re2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.3930] _cell_length_b [4.3930] _cell_length_c [2.7086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Re2Rh] _chemical_formula_sum '[Re2 Rh1]' _cell_volume [45.2676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.3333 0.6667 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 ]
agm005655678
Cu9Ho2Zn6
data_[Ho2Zn6Cu9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1078] _cell_length_b [5.1078] _cell_length_c [12.3631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ho2(Zn2Cu3)3] _chemical_formula_sum '[Ho2 Zn6 Cu9]' _cell_volume [279.3364] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.3307 1 Zn Zn1 4 0.3333 0.6667 0.6654 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 Cu Cu3 6 0.0000 0.5000 0.1679 1 Cu Cu4 3 0.0000 0.5000 0.5000 1 ]
agm003766310
HgI6Te
data_[Hg3Te3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.5893] _cell_length_b [7.5893] _cell_length_c [20.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HgTeI6] _chemical_formula_sum '[Hg3 Te3 I18]' _cell_volume [1011.1536] _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 [ Hg Hg0 3 -0.0000 0.0000 0.5000 1 Te Te1 3 0.0000 0.0000 0.0000 1 I I2 18 0.0004 0.3268 0.0831 1 ]
agm004375019
KLa2Si
data_[K1La2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6318] _cell_length_b [3.6318] _cell_length_c [10.8246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KLa2Si] _chemical_formula_sum '[K1 La2 Si1]' _cell_volume [142.7718] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.6846 1 La La1 1 0.0000 0.0000 0.0366 1 La La2 1 0.5000 0.5000 0.3100 1 Si Si3 1 0.0000 0.0000 0.4688 1 ]
agm002282880
Cu4KMn
data_[K4Mn4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2893] _cell_length_b [7.2893] _cell_length_c [7.2893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KMnCu4] _chemical_formula_sum '[K4 Mn4 Cu16]' _cell_volume [387.3054] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Cu Cu2 16 0.1235 0.1235 0.3765 1 ]
agm005492964
PPb3
data_[P4Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7675] _cell_length_b [11.7414] _cell_length_c [5.6862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PPb3] _chemical_formula_sum '[P4 Pb12]' _cell_volume [451.8226] _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 [ P P0 4 0.0000 0.3813 0.7500 1 Pb Pb1 8 0.2365 0.4054 0.2500 1 Pb Pb2 4 0.0000 0.1525 0.2500 1 ]
oqmd-6874018
BCo2Sb
data_[Co4B2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.1951] _cell_length_b [6.6494] _cell_length_c [4.6029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Co2BSb] _chemical_formula_sum '[Co4 B2 Sb2]' _cell_volume [97.7917] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.1317 0.6705 1 Co Co1 2 0.5000 0.4321 0.4778 1 B B2 2 0.0000 0.4342 0.7545 1 Sb Sb3 2 0.5000 0.1743 0.0972 1 ]
agm005578075
Ce2Tm3Zn3
data_[Ce4Tm6Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4607] _cell_length_b [5.0202] _cell_length_c [21.7538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce2(TmZn)3] _chemical_formula_sum '[Ce4 Tm6 Zn6]' _cell_volume [377.9415] _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 4 0.0000 0.5000 0.2674 1 Tm Tm1 4 0.0000 0.0000 0.3841 1 Tm Tm2 2 0.0000 0.5000 0.5000 1 Zn Zn3 4 0.0000 0.0000 0.1132 1 Zn Zn4 2 0.0000 0.5000 0.0000 1 ]
agm003901962
AsAu2Y
data_[Y1As1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0486] _cell_length_b [4.0486] _cell_length_c [5.0469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAsAu2] _chemical_formula_sum '[Y1 As1 Au2]' _cell_volume [82.7243] _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 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
agm003308441
La3Th2Y2
data_[La6Y4Th4] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7257] _cell_length_b [3.5231] _cell_length_c [8.7685] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5789] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3(YTh)2] _chemical_formula_sum '[La6 Y4 Th4]' _cell_volume [476.2286] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2166 0.0000 0.6482 1 La La1 2 0.0000 0.0000 0.5000 1 Y Y2 4 0.0625 0.5000 0.2170 1 Th Th3 4 0.1514 0.0000 0.9598 1 ]
agm004823129
Bi2NaNdSe4
data_[Na1Nd1Bi2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8092] _cell_length_b [4.1614] _cell_length_c [7.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1978] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaNd(BiSe2)2] _chemical_formula_sum '[Na1 Nd1 Bi2 Se4]' _cell_volume [245.2032] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Nd Nd1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Bi Bi3 1 0.5000 0.5000 0.0000 1 Se Se4 2 0.1150 0.5000 0.2899 1 Se Se5 2 0.3823 0.0000 0.7195 1 ]
agm005885799
Cl3HK3
data_[K12H4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9035] _cell_length_b [13.8433] _cell_length_c [8.0755] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3HCl3] _chemical_formula_sum '[K12 H4 Cl12]' _cell_volume [883.2257] _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 0.1882 0.3122 0.7452 1 K K1 4 0.1054 0.0000 0.7700 1 H H2 4 0.2287 0.5000 0.8520 1 Cl Cl3 4 0.0000 0.1649 0.5000 1 Cl Cl4 4 0.0000 0.1793 0.0000 1 Cl Cl5 4 0.0112 0.5000 0.2565 1 ]
agm003525817
Cd2Na8Rb
data_[Rb1Na8Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.8284] _cell_length_b [6.8284] _cell_length_c [10.3901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb(Na4Cd)2] _chemical_formula_sum '[Rb1 Na8 Cd2]' _cell_volume [419.5543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Na Na1 6 0.1694 0.3388 0.1379 1 Na Na2 2 0.3333 0.6667 0.7058 1 Cd Cd3 2 0.3333 0.6667 0.3937 1 ]
agm003728549
BrIrPm3
data_[Pm6Ir2Br2] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9084] _cell_length_b [9.5986] _cell_length_c [8.1855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Pm3IrBr] _chemical_formula_sum '[Pm6 Ir2 Br2]' _cell_volume [307.0787] _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 0.0000 0.1779 0.1608 1 Pm Pm1 2 0.0000 0.0000 0.7409 1 Ir Ir2 2 0.0000 0.5000 0.0201 1 Br Br3 2 0.0000 0.5000 0.5674 1 ]
oqmd-5310679
HfPt2Zn
data_[Hf2Zn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0846] _cell_length_b [4.0846] _cell_length_c [7.7618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HfZnPt2] _chemical_formula_sum '[Hf2 Zn2 Pt4]' _cell_volume [129.4976] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
agm005005130
CeCl2CsSe
data_[Cs4Ce4Se4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3084] _cell_length_b [19.2690] _cell_length_c [8.5004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsCeSeCl2] _chemical_formula_sum '[Cs4 Ce4 Se4 Cl8]' _cell_volume [705.6858] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2898 0.7500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.4926 0.7500 1 Cl Cl3 8 0.0000 0.1414 0.5168 1 ]
oqmd-8875204
CaLiS3Sm
data_[Li4Ca4Sm4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.8875] _cell_length_b [3.9254] _cell_length_c [10.6427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiCaSmS3] _chemical_formula_sum '[Li4 Ca4 Sm4 S12]' _cell_volume [538.3964] _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 0.0028 0.2500 0.9153 1 Ca Ca1 4 0.2220 0.7500 0.9625 1 Sm Sm2 4 0.0129 0.7500 0.6716 1 S S3 4 0.1044 0.2500 0.1042 1 S S4 4 0.1169 0.7500 0.4382 1 S S5 4 0.1399 0.2500 0.7664 1 ]
agm005473442
C5Sr
data_[Sr1C5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3900] _cell_length_b [3.3900] _cell_length_c [6.3463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrC5] _chemical_formula_sum '[Sr1 C5]' _cell_volume [72.9316] _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 0.0000 1 C C1 2 0.0000 0.0000 0.2883 1 C C2 2 0.5000 0.5000 0.3933 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm002667815
Cu2RhSe
data_[Cu8Rh4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1285] _cell_length_b [6.1285] _cell_length_c [6.1285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2RhSe] _chemical_formula_sum '[Cu8 Rh4 Se4]' _cell_volume [230.1764] _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 [ Cu Cu0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
agm001718702
BiFHN2
data_[Bi1H1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5842] _cell_length_b [4.5842] _cell_length_c [4.5617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiHN2F] _chemical_formula_sum '[Bi1 H1 N2 F1]' _cell_volume [95.8628] _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 [ Bi Bi0 1 0.0000 0.0000 0.0000 1 H H1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
oqmd-8512659
MnNa4O4
data_[Na8Mn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5424] _cell_length_b [5.7899] _cell_length_c [8.4799] _cell_angle_alpha [87.8403] _cell_angle_beta [71.3632] _cell_angle_gamma [68.2044] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na4MnO4] _chemical_formula_sum '[Na8 Mn2 O8]' _cell_volume [238.4023] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0483 0.2272 0.9315 1 Na Na1 2 0.2178 0.2519 0.5221 1 Na Na2 2 0.2373 0.7400 0.6741 1 Na Na3 2 0.4320 0.2688 0.1135 1 Mn Mn4 2 0.3961 0.7836 0.2548 1 O O5 2 0.1926 0.9943 0.1418 1 O O6 2 0.2476 0.6125 0.4134 1 O O7 2 0.3205 0.4767 0.8795 1 O O8 2 0.4444 0.0169 0.6979 1 ]
agm001839480
ErLaSc
data_[La2Er2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5382] _cell_length_b [3.5382] _cell_length_c [14.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaErSc] _chemical_formula_sum '[La2 Er2 Sc2]' _cell_volume [183.4616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.3286 1 Er Er1 2 0.0000 0.0000 0.0081 1 Sc Sc2 2 0.0000 0.0000 0.6633 1 ]
agm006112390
Ho5Nd8Pu
data_[Nd16Ho10Pu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [14.6790] _cell_length_b [8.8990] _cell_length_c [9.4311] _cell_angle_alpha [90.0000] _cell_angle_beta [128.8285] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Nd8Ho5Pu] _chemical_formula_sum '[Nd16 Ho10 Pu2]' _cell_volume [959.7383] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0348 0.5075 0.8641 1 Nd Nd1 4 0.1792 0.9174 0.2114 1 Nd Nd2 4 0.1986 0.1810 0.9294 1 Nd Nd3 4 0.2477 0.8471 0.6725 1 Ho Ho4 4 0.0384 0.8696 0.7243 1 Ho Ho5 4 0.0980 0.1885 0.4532 1 Ho Ho6 2 0.0000 0.5418 0.5000 1 Pu Pu7 2 0.0000 0.1857 0.0000 1 ]
agm002732134
CsSb2Te
data_[Cs4Sb8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1745] _cell_length_b [8.1745] _cell_length_c [8.1745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsSb2Te] _chemical_formula_sum '[Cs4 Sb8 Te4]' _cell_volume [546.2370] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm003493507
CeDy2Y6
data_[Ce2Dy4Y12] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [10.6763] _cell_length_b [10.6763] _cell_length_c [5.0626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ce(DyY3)2] _chemical_formula_sum '[Ce2 Dy4 Y12]' _cell_volume [577.0526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.5000 1 Y Y1 8 0.0001 0.6683 0.5000 1 Dy Dy2 4 0.1649 0.1649 0.0000 1 Y Y3 4 0.1652 0.8348 0.0000 1 ]
agm002404033
BTi3Zn
data_[Ti3Zn1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2637] _cell_length_b [4.2637] _cell_length_c [4.2637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ti3ZnB] _chemical_formula_sum '[Ti3 Zn1 B1]' _cell_volume [77.5110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
agm003366146
Ce2Mg5Tl4
data_[Ce8Mg20Tl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.3542] _cell_length_b [9.8480] _cell_length_c [19.5854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ce2Mg5Tl4] _chemical_formula_sum '[Ce8 Mg20 Tl16]' _cell_volume [1225.5698] _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 8 0.0000 0.0000 0.1041 1 Mg Mg1 8 0.2500 0.2500 0.0000 1 Mg Mg2 8 0.2500 0.2500 0.2500 1 Mg Mg3 4 0.0000 0.0000 0.5000 1 Tl Tl4 16 0.0000 0.1587 0.3680 1 ]
agm004383711
CrOsRe2
data_[Cr2Re4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.9612] _cell_length_b [4.4571] _cell_length_c [8.6602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CrRe2Os] _chemical_formula_sum '[Cr2 Re4 Os2]' _cell_volume [114.3000] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.5000 1 Re Re1 4 0.0000 0.0000 0.2625 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
agm003803947
CuSeTl2
data_[Tl4Cu2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.1532] _cell_length_b [7.7822] _cell_length_c [4.1850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl2CuSe] _chemical_formula_sum '[Tl4 Cu2 Se2]' _cell_volume [200.3974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.5000 1 Se Se2 2 0.0000 0.0000 0.5000 1 ]
agm002956044
AlGa2In2
data_[Al2In4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8932] _cell_length_b [7.8932] _cell_length_c [3.7368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Al(InGa)2] _chemical_formula_sum '[Al2 In4 Ga4]' _cell_volume [232.8097] _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 0.0000 1 In In1 4 0.1441 0.3559 0.0000 1 Ga Ga2 4 0.1589 0.6589 0.5000 1 ]
agm001611347
AuFeLa2N
data_[La2Fe1Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3130] _cell_length_b [5.3130] _cell_length_c [3.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2FeAuN] _chemical_formula_sum '[La2 Fe1 Au1 N1]' _cell_volume [102.3321] _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 Fe Fe1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
mp-1222487
Cu3La8LiO16
data_[Li1La8Cu3O16] 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 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0937] _cell_length_b [7.5922] _cell_length_c [7.5921] _cell_angle_alpha [90.1625] _cell_angle_beta [105.3764] _cell_angle_gamma [105.5723] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiLa8Cu3O16] _chemical_formula_sum '[Li1 La8 Cu3 O16]' _cell_volume [378.5675] _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 La La1 2 0.2764 0.8196 0.8186 1 La La2 2 0.2764 0.3142 0.3241 1 La La3 2 0.2765 0.8245 0.3197 1 La La4 2 0.2781 0.3191 0.8140 1 Cu Cu5 1 0.0000 0.0000 0.0000 1 Cu Cu6 1 0.0000 0.5000 0.0000 1 Cu Cu7 1 0.0000 0.5000 0.5000 1 O O8 2 0.0059 0.7466 0.5008 1 O O9 2 0.0059 0.5021 0.2539 1 O O10 2 0.0064 0.2491 0.0010 1 O O11 2 0.0065 0.0023 0.7566 1 O O12 2 0.3623 0.5996 0.0819 1 O O13 2 0.3629 0.0991 0.5818 1 O O14 2 0.3720 0.5833 0.6024 1 O O15 2 0.3721 0.0831 0.1031 1 ]
oqmd-6771767
CaEuIn4Pd2
data_[Ca2Eu2In8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.9478] _cell_length_b [4.5155] _cell_length_c [10.3996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaEu(In2Pd)2] _chemical_formula_sum '[Ca2 Eu2 In8 Pd4]' _cell_volume [373.2218] _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 0.0662 1 Eu Eu1 2 0.5000 0.0000 0.9343 1 In In2 4 0.1956 0.0000 0.3554 1 In In3 4 0.3012 0.0000 0.6444 1 Pd Pd4 2 0.0000 0.0000 0.7824 1 Pd Pd5 2 0.5000 0.0000 0.2175 1 ]
agm004735602
Ac8CoI4Ir3
data_[Ac24Co3Ir9I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7375] _cell_length_b [8.7375] _cell_length_c [25.8979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8CoIr3I4] _chemical_formula_sum '[Ac24 Co3 Ir9 I12]' _cell_volume [1712.2585] _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 [ Ac Ac0 18 0.0049 0.5025 0.7275 1 Ac Ac1 6 0.0000 0.0000 0.2719 1 Co Co2 3 -0.0000 -0.0000 0.0000 1 Ir Ir3 9 0.0000 0.5000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 I I5 3 -0.0000 -0.0000 0.5000 1 ]
agm002815485
ClFeRu2
data_[Fe4Ru8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4491] _cell_length_b [5.4491] _cell_length_c [9.8910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeRu2Cl] _chemical_formula_sum '[Fe4 Ru8 Cl4]' _cell_volume [293.6953] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2294 0.2500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm002890699
FePSi2
data_[Fe4Si8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4508] _cell_length_b [5.4508] _cell_length_c [9.6481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeSi2P] _chemical_formula_sum '[Fe4 Si8 P4]' _cell_volume [286.6607] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Si Si1 8 0.2416 0.2500 0.1250 1 P P2 4 0.0000 0.0000 0.5000 1 ]
agm003618398
CeCo2Th
data_[Ce2Th2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8349] _cell_length_b [3.7088] _cell_length_c [11.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CeThCo2] _chemical_formula_sum '[Ce2 Th2 Co4]' _cell_volume [159.5930] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.2527 1 Th Th1 2 0.5000 0.0000 0.9860 1 Co Co2 2 0.0000 0.0000 0.5311 1 Co Co3 2 0.5000 0.0000 0.7152 1 ]
agm005548104
Ga7U
data_[U2Ga14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6059] _cell_length_b [4.6059] _cell_length_c [14.1810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UGa7] _chemical_formula_sum '[U2 Ga14]' _cell_volume [300.8392] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.0000 0.5000 0.1390 1 Ga Ga2 4 0.0000 0.0000 0.2379 1 Ga Ga3 2 0.0000 0.0000 0.5000 1 ]
agm005618349
DyPd2Sm3
data_[Sm6Dy2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.9559] _cell_length_b [8.9482] _cell_length_c [7.1996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Sm3DyPd2] _chemical_formula_sum '[Sm6 Dy2 Pd4]' _cell_volume [319.2746] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0831 0.4870 1 Sm Sm1 2 0.0000 0.3355 0.8557 1 Sm Sm2 2 0.5000 0.1658 0.1448 1 Dy Dy3 2 0.5000 0.4199 0.5124 1 Pd Pd4 2 0.0000 0.3463 0.2620 1 Pd Pd5 2 0.5000 0.1610 0.7381 1 ]
agm005943340
Ag4La3Sr
data_[Sr1La3Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4564] _cell_length_b [5.4564] _cell_length_c [7.6451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLa3Ag4] _chemical_formula_sum '[Sr1 La3 Ag4]' _cell_volume [227.6127] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 La La2 1 0.5000 0.5000 0.0000 1 La La3 1 0.5000 0.5000 0.5000 1 Ag Ag4 4 0.0000 0.5000 0.2409 1 ]
agm004656724
AcNd3Pm2Sm6
data_[Ac2Pm4Nd6Sm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3745] _cell_length_b [11.0385] _cell_length_c [12.1607] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0861] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcPm2(NdSm2)3] _chemical_formula_sum '[Ac2 Pm4 Nd6 Sm12]' _cell_volume [842.4564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.3334 0.0000 1 Nd Nd2 4 0.0000 0.1670 0.5000 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Sm Sm4 8 0.2479 0.3321 0.7478 1 Sm Sm5 4 0.2484 0.5000 0.2525 1 ]
agm004980835
MgNdPm6Pr2
data_[Pm24Pr8Nd4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4012] _cell_length_b [14.9764] _cell_length_c [9.7587] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0290] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm6Pr2NdMg] _chemical_formula_sum '[Pm24 Pr8 Nd4 Mg4]' _cell_volume [1360.5122] _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 8 0.0641 0.1850 0.4474 1 Pm Pm1 8 0.0967 0.3959 0.6121 1 Pm Pm2 8 0.2132 0.2165 0.8073 1 Pr Pr3 8 0.2478 0.4524 0.9483 1 Nd Nd4 4 0.0000 0.0170 0.7500 1 Mg Mg5 4 0.0000 0.4063 0.2500 1 ]
agm004049683
BaCaCd2
data_[Ba4Ca4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8646] _cell_length_b [7.8646] _cell_length_c [7.8646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaCd2] _chemical_formula_sum '[Ba4 Ca4 Cd8]' _cell_volume [486.4387] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
agm005404164
Ag3Sn3Tm
data_[Tm2Ag6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.5487] _cell_length_b [7.5487] _cell_length_c [7.5487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Tm(AgSn)3] _chemical_formula_sum '[Tm2 Ag6 Sn6]' _cell_volume [430.1492] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Ag Ag1 6 0.0000 0.2500 0.5000 1 Sn Sn2 6 0.0000 0.5000 0.2500 1 ]
oqmd-3792917
NOPmZr
data_[Pm4Zr4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [7.9945] _cell_length_b [6.6944] _cell_length_c [4.7764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [PmZrNO] _chemical_formula_sum '[Pm4 Zr4 N4 O4]' _cell_volume [255.6255] _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 0.1263 0.5537 0.7500 1 Zr Zr1 4 0.3784 0.0931 0.7500 1 N N2 4 0.3996 0.0845 0.2500 1 O O3 4 0.1559 0.5939 0.2500 1 ]
agm004151232
CoCu2Li
data_[Li2Co2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.5334] _cell_length_b [4.3136] _cell_length_c [8.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiCoCu2] _chemical_formula_sum '[Li2 Co2 Cu4]' _cell_volume [95.7218] _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 0.4979 1 Co Co1 2 0.0000 0.5000 0.2601 1 Cu Cu2 2 0.0000 0.0000 0.9999 1 Cu Cu3 2 0.0000 0.5000 0.7421 1 ]
agm002042078
BaBrPbSnTl
data_[Ba3Tl3Sn3Pb3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8245] _cell_length_b [4.8245] _cell_length_c [29.8919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaTlSnPbBr] _chemical_formula_sum '[Ba3 Tl3 Sn3 Pb3 Br3]' _cell_volume [602.5455] _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 [ Ba Ba0 3 0.0000 0.0000 0.6775 1 Tl Tl1 3 0.0000 0.0000 0.5268 1 Sn Sn2 3 0.0000 0.0000 0.0901 1 Pb Pb3 3 0.0000 0.0000 0.8024 1 Br Br4 3 0.0000 0.0000 0.2865 1 ]
agm002802535
BeCuW2
data_[Be4Cu4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6465] _cell_length_b [3.6465] _cell_length_c [18.2088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BeCuW2] _chemical_formula_sum '[Be4 Cu4 W8]' _cell_volume [242.1235] _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 [ Be Be0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2414 0.2500 0.6250 1 ]
agm003037967
BHf3In
data_[Hf12In4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5509] _cell_length_b [5.3497] _cell_length_c [7.5340] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9167] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Hf3InB] _chemical_formula_sum '[Hf12 In4 B4]' _cell_volume [384.7285] _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 0.0458 0.5906 0.3273 1 Hf Hf1 4 0.1674 0.0696 0.4976 1 Hf Hf2 4 0.4538 0.2500 0.8690 1 In In3 4 0.2600 0.5622 0.6236 1 B B4 4 0.3864 0.7161 0.8801 1 ]
agm2000144102
Cl6CsTc
data_[Cs1Tc1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [8.1863] _cell_length_b [8.1863] _cell_length_c [17.7198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsTcCl6] _chemical_formula_sum '[Cs1 Tc1 Cl6]' _cell_volume [1028.3967] _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 0.6667 0.3333 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Cl Cl2 6 0.0024 0.2332 0.5767 1 ]
agm004593343
Au2Cs2I7Tl
data_[Cs4Tl2Au4I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8328] _cell_length_b [5.8328] _cell_length_c [29.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2TlAu2I7] _chemical_formula_sum '[Cs4 Tl2 Au4 I14]' _cell_volume [1019.9814] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.1769 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.4047 1 I I3 8 0.0000 0.5000 0.0869 1 I I4 4 0.0000 0.0000 0.3084 1 I I5 2 0.0000 0.0000 0.5000 1 ]
agm003661062
Er4HoPb5
data_[Ho2Er8Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.8898] _cell_length_b [9.8898] _cell_length_c [6.2547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [HoEr4Pb5] _chemical_formula_sum '[Ho2 Er8 Pb10]' _cell_volume [611.7553] _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 0.0000 1 Er Er1 8 0.1005 0.7004 0.5000 1 Pb Pb2 8 0.0998 0.6993 0.0000 1 Pb Pb3 2 0.0000 0.0000 0.5000 1 ]
agm001681889
AsBr2PRh
data_[As1P1Rh1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9574] _cell_length_b [4.9574] _cell_length_c [4.8809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AsPRhBr2] _chemical_formula_sum '[As1 P1 Rh1 Br2]' _cell_volume [119.9527] _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 [ As As0 1 0.0000 0.0000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm002483995
As3GeI
data_[Ge1As3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3334] _cell_length_b [5.3334] _cell_length_c [5.3334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GeAs3I] _chemical_formula_sum '[Ge1 As3 I1]' _cell_volume [151.7092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.5000 0.5000 0.5000 1 As As1 3 0.0000 0.0000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
agm005197227
BrCHoTh
data_[Ho3Th3C3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6531] _cell_length_b [3.6531] _cell_length_c [22.6859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HoThCBr] _chemical_formula_sum '[Ho3 Th3 C3 Br3]' _cell_volume [262.1795] _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 [ Ho Ho0 3 0.0000 0.0000 0.8299 1 Th Th1 3 0.0000 0.0000 0.0426 1 C C2 3 0.0000 0.0000 0.4401 1 Br Br3 3 0.0000 0.0000 0.5959 1 ]
agm004894964
AlH8Rh2Sr
data_[Sr3Al3H24Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6831] _cell_length_b [4.6831] _cell_length_c [17.2331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrAl(H4Rh)2] _chemical_formula_sum '[Sr3 Al3 H24 Rh6]' _cell_volume [327.3043] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 -0.0000 -0.0000 0.5000 1 Al Al1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0391 0.5196 0.5826 1 H H3 6 0.0000 0.0000 0.8064 1 Rh Rh4 6 0.0000 0.0000 0.2862 1 ]
oqmd-8714368
Cl6In2KRh
data_[K4In8Rh4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.4685] _cell_length_b [10.4685] _cell_length_c [10.4685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KIn2RhCl6] _chemical_formula_sum '[K4 In8 Rh4 Cl24]' _cell_volume [1147.2291] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2763 1 ]
agm005471612
InPt2
data_[In4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4421] _cell_length_b [2.9801] _cell_length_c [7.0166] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InPt2] _chemical_formula_sum '[In4 Pt8]' _cell_volume [206.2679] _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 [ In In0 4 0.0297 0.0000 0.7827 1 Pt Pt1 4 0.1460 0.5000 0.5362 1 Pt Pt2 4 0.1767 0.5000 0.1250 1 ]
agm004397126
KNi2Re
data_[K3Re3Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7446] _cell_length_b [2.7446] _cell_length_c [29.1325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KReNi2] _chemical_formula_sum '[K3 Re3 Ni6]' _cell_volume [190.0446] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.7448 1 Re Re1 3 0.0000 0.0000 0.5174 1 Ni Ni2 3 0.0000 0.0000 0.2522 1 Ni Ni3 3 0.0000 0.0000 0.9856 1 ]
agm001056408
NNbZr
data_[Zr4Nb4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Aem2] _cell_length_a [6.7249] _cell_length_b [4.9842] _cell_length_c [5.5063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [39] _chemical_formula_structural [ZrNbN] _chemical_formula_sum '[Zr4 Nb4 N4]' _cell_volume [184.5631] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1409 0.2500 0.4043 1 Nb Nb1 4 0.5000 0.0000 0.0693 1 N N2 4 0.1950 0.2500 0.0171 1 ]
agm003829065
CoW
data_[Co8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.0047] _cell_length_b [6.0047] _cell_length_c [6.0047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CoW] _chemical_formula_sum '[Co8 W8]' _cell_volume [216.5048] _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 [ Co Co0 8 0.0000 0.0000 0.5000 1 W W1 8 0.0000 0.0000 0.0000 1 ]