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agm001476170
AgCCa2Rh
data_[Ca2Ag1Rh1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0398] _cell_length_b [5.0398] _cell_length_c [4.0574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2AgRhC] _chemical_formula_sum '[Ca2 Ag1 Rh1 C1]' _cell_volume [103.0561] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm005553283
Cu2Dy2Ge3
data_[Dy8Cu8Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2464] _cell_length_b [18.0656] _cell_length_c [6.7311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy2Cu2Ge3] _chemical_formula_sum '[Dy8 Cu8 Ge12]' _cell_volume [516.3694] _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 [ Dy Dy0 4 0.0000 0.0510 0.2500 1 Dy Dy1 4 0.0000 0.1575 0.7500 1 Cu Cu2 8 0.0000 0.3071 0.5600 1 Ge Ge3 8 0.0000 0.4347 0.0607 1 Ge Ge4 4 0.0000 0.2218 0.2500 1 ]
agm003802360
As2InLi
data_[Li2In2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5197] _cell_length_b [3.7621] _cell_length_c [5.6092] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5046] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiInAs2] _chemical_formula_sum '[Li2 In2 As4]' _cell_volume [170.4913] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 2 0.0000 0.0000 0.5000 1 As As2 4 0.2460 0.5000 0.8226 1 ]
agm006065984
Be5GePd6
data_[Be5Ge1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.1191] _cell_length_b [5.7242] _cell_length_c [6.4053] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5050] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Be5GePd6] _chemical_formula_sum '[Be5 Ge1 Pd6]' _cell_volume [145.5316] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.3255 0.0000 0.6549 1 Be Be1 2 0.3292 0.5000 0.6670 1 Be Be2 1 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Pd Pd4 4 0.1753 0.2539 0.3408 1 Pd Pd5 2 0.5000 0.2594 0.0000 1 ]
agm003932853
IrSe
data_[Ir2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.1076] _cell_length_b [3.1076] _cell_length_c [7.9603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [IrSe] _chemical_formula_sum '[Ir2 Se2]' _cell_volume [76.8715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ir Ir0 2 0.0000 0.5000 0.1309 1 Se Se1 2 0.0000 0.5000 0.7113 1 ]
oqmd-7217398
CoMoPd2
data_[Co4Mo4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1176] _cell_length_b [6.1176] _cell_length_c [6.1176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoMoPd2] _chemical_formula_sum '[Co4 Mo4 Pd8]' _cell_volume [228.9566] _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 [ Co Co0 4 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
agm002686374
In2OsSb
data_[In8Sb4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9702] _cell_length_b [6.9702] _cell_length_c [6.9702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2SbOs] _chemical_formula_sum '[In8 Sb4 Os4]' _cell_volume [338.6445] _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 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
agm001334120
GaLaSnSr
data_[Sr4La4Ga4Sn4] 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 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8449] _cell_length_b [7.8449] _cell_length_c [7.8449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLaGaSn] _chemical_formula_sum '[Sr4 La4 Ga4 Sn4]' _cell_volume [482.7861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
agm001844166
AlEuSm
data_[Sm2Eu2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2833] _cell_length_b [3.2833] _cell_length_c [18.4766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SmEuAl] _chemical_formula_sum '[Sm2 Eu2 Al2]' _cell_volume [199.1820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.1192 1 Eu Eu1 2 0.0000 0.0000 0.7789 1 Al Al2 2 0.0000 0.0000 0.9519 1 ]
agm005091193
Cl6KScTl
data_[K2Sc2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.0893] _cell_length_b [7.0893] _cell_length_c [13.3364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KScTlCl6] _chemical_formula_sum '[K2 Sc2 Tl2 Cl12]' _cell_volume [580.4592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.3333 0.6667 0.2500 1 Tl Tl2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0377 0.3908 0.1387 1 ]
oqmd-7876944
In2Te3
data_[In8Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5904] _cell_length_b [4.2741] _cell_length_c [11.1444] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2Te3] _chemical_formula_sum '[In8 Te12]' _cell_volume [737.7181] _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 0.1611 0.5000 0.4221 1 In In1 4 0.1709 0.0000 0.0677 1 Te Te2 4 0.0752 0.0000 0.2632 1 Te Te3 4 0.1415 0.5000 0.8973 1 Te Te4 4 0.1593 0.0000 0.6109 1 ]
agm003019796
Pd2Sb2Si
data_[Si2Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2038] _cell_length_b [6.2038] _cell_length_c [5.5512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Si(SbPd)2] _chemical_formula_sum '[Si2 Sb4 Pd4]' _cell_volume [213.6527] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.1860 0.3140 0.5000 1 Pd Pd2 4 0.1581 0.3419 0.0000 1 ]
agm003716082
Cu3GaTb
data_[Tb4Ga4Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3506] _cell_length_b [4.3506] _cell_length_c [20.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TbGaCu3] _chemical_formula_sum '[Tb4 Ga4 Cu12]' _cell_volume [379.7967] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Tb Tb1 2 0.0000 0.5000 0.7500 1 Ga Ga2 4 0.0000 0.5000 0.1616 1 Cu Cu3 8 0.0000 0.2513 0.8759 1 Cu Cu4 4 0.0000 0.0000 0.4312 1 ]
oqmd-5771319
NdNpRe
data_[Nd4Np4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Np 1.3600 1.7500 1.0000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7993] _cell_length_b [6.7993] _cell_length_c [6.7993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdNpRe] _chemical_formula_sum '[Nd4 Np4 Re4]' _cell_volume [314.3319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Np Np1 4 0.2500 0.2500 0.7500 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm001383125
ErLaLiTb
data_[Li4La4Tb4Er4] 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 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8712] _cell_length_b [7.8712] _cell_length_c [7.8712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLaTbEr] _chemical_formula_sum '[Li4 La4 Tb4 Er4]' _cell_volume [487.6727] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.2500 0.2500 0.2500 1 La La2 4 0.2500 0.2500 0.7500 1 Er Er3 4 0.0000 0.0000 0.5000 1 ]
agm002485146
BiGeRe3
data_[Re3Ge1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6578] _cell_length_b [4.6578] _cell_length_c [4.6578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Re3GeBi] _chemical_formula_sum '[Re3 Ge1 Bi1]' _cell_volume [101.0526] _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 3 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
agm002713159
Nb2RhTl
data_[Nb8Tl4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6557] _cell_length_b [6.6557] _cell_length_c [6.6557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2TlRh] _chemical_formula_sum '[Nb8 Tl4 Rh4]' _cell_volume [294.8404] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
agm004549385
Ag2Ca2PmSn2
data_[Ca6Pm3Ag6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8579] _cell_length_b [4.8579] _cell_length_c [27.8990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Pm(AgSn)2] _chemical_formula_sum '[Ca6 Pm3 Ag6 Sn6]' _cell_volume [570.1798] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.1280 1 Pm Pm1 3 0.0000 0.0000 0.0000 1 Ag Ag2 6 0.0000 0.0000 0.3987 1 Sn Sn3 6 0.0000 0.0000 0.2604 1 ]
agm004583925
Pu2Se6TeTl2
data_[Pu4Tl4Te2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2882] _cell_length_b [12.5234] _cell_length_c [8.0981] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0762] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2Tl2TeSe6] _chemical_formula_sum '[Pu4 Tl4 Te2 Se12]' _cell_volume [702.6532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.3323 0.5000 1 Tl Tl1 4 0.0000 0.1710 0.0000 1 Te Te2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2372 0.1644 0.7049 1 Se Se4 4 0.2427 0.5000 0.7030 1 ]
agm002522517
AlBiMg3
data_[Mg3Al1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1786] _cell_length_b [5.1786] _cell_length_c [5.1786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3AlBi] _chemical_formula_sum '[Mg3 Al1 Bi1]' _cell_volume [138.8777] _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 [ Mg Mg0 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
agm005895008
Fe2NV3
data_[V12Fe8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [6.4264] _cell_length_b [6.4264] _cell_length_c [6.4264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [213] _chemical_formula_structural [V3Fe2N] _chemical_formula_sum '[V12 Fe8 N4]' _cell_volume [265.4048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 12 0.0433 0.8750 0.7067 1 Fe Fe1 8 0.0725 0.0725 0.0725 1 N N2 4 0.1250 0.6250 0.8750 1 ]
agm004867779
AcHo4Pm2Tm
data_[Ac4Pm8Ho16Tm4] 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 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.8914] _cell_length_b [11.9161] _cell_length_c [13.4214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [AcPm2Ho4Tm] _chemical_formula_sum '[Ac4 Pm8 Ho16 Tm4]' _cell_volume [1102.1473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Pm Pm2 4 0.2500 0.2500 0.7500 1 Ho Ho3 8 0.0000 0.0057 0.2583 1 Ho Ho4 8 0.2380 0.2500 0.4940 1 Tm Tm5 4 0.2500 0.2500 0.2500 1 ]
agm004795903
CdHg4ScTm2
data_[Tm6Sc3Cd3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0493] _cell_length_b [5.0493] _cell_length_c [25.1727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2ScCdHg4] _chemical_formula_sum '[Tm6 Sc3 Cd3 Hg12]' _cell_volume [555.8027] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.2552 1 Sc Sc1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.1316 1 Hg Hg4 6 0.0000 0.0000 0.3791 1 ]
agm006131812
BeFe5Ti6
data_[Ti12Be2Fe10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1749] _cell_length_b [12.5269] _cell_length_c [5.8999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ti6BeFe5] _chemical_formula_sum '[Ti12 Be2 Fe10]' _cell_volume [308.5540] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8 0.0000 0.1667 0.2503 1 Ti Ti1 4 0.0000 0.5000 0.2497 1 Be Be2 2 0.0000 0.0000 0.0000 1 Fe Fe3 4 0.0000 0.3326 0.5000 1 Fe Fe4 4 0.0000 0.3354 0.0000 1 Fe Fe5 2 0.0000 0.0000 0.5000 1 ]
agm003146495
AuLaSi
data_[La2Si2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.3145] _cell_length_b [4.1641] _cell_length_c [7.8617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [LaSiAu] _chemical_formula_sum '[La2 Si2 Au2]' _cell_volume [141.2437] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2500 0.0000 0.2693 1 Si Si1 2 0.2500 0.5000 0.5704 1 Au Au2 2 0.2500 0.5000 0.8903 1 ]
agm005439130
Co4TcY
data_[Y4Co16Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9603] _cell_length_b [6.9603] _cell_length_c [6.9603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCo4Tc] _chemical_formula_sum '[Y4 Co16 Tc4]' _cell_volume [337.1942] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Co Co1 16 0.1242 0.3758 0.8758 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 ]
agm005885610
MnPd9Pr2
data_[Pr2Mn1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1779] _cell_length_b [4.1779] _cell_length_c [12.0862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2MnPd9] _chemical_formula_sum '[Pr2 Mn1 Pd9]' _cell_volume [210.9636] _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 [ Pr Pr0 2 0.0000 0.0000 0.3231 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1479 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3253 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
agm005657947
Ag5Pm2Zn5
data_[Pm2Zn5Ag5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.5477] _cell_length_b [5.3623] _cell_length_c [9.5273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Pm2(ZnAg)5] _chemical_formula_sum '[Pm2 Zn5 Ag5]' _cell_volume [232.3355] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Pm Pm1 1 0.0000 0.5000 0.0000 1 Zn Zn2 4 0.5000 0.2503 0.2536 1 Zn Zn3 1 0.5000 0.5000 0.5000 1 Ag Ag4 2 0.0000 0.0000 0.1758 1 Ag Ag5 2 0.0000 0.5000 0.3338 1 Ag Ag6 1 0.5000 0.0000 0.0000 1 ]
agm002663391
CoGe2Tc
data_[Co4Tc4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9969] _cell_length_b [5.9969] _cell_length_c [5.9969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoTcGe2] _chemical_formula_sum '[Co4 Tc4 Ge8]' _cell_volume [215.6604] _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 [ Co Co0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
agm004481553
BaBr6ClRb2
data_[Rb4Ba2Br12Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.0170] _cell_length_b [9.0170] _cell_length_c [11.1447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2BaBr6Cl] _chemical_formula_sum '[Rb4 Ba2 Br12 Cl2]' _cell_volume [906.1438] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.2429 0.2429 0.0000 1 Br Br3 4 0.0000 0.0000 0.2847 1 Cl Cl4 2 0.0000 0.0000 0.5000 1 ]
agm002412084
B3CaF
data_[Ca1B3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1049] _cell_length_b [4.1049] _cell_length_c [4.1049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaB3F] _chemical_formula_sum '[Ca1 B3 F1]' _cell_volume [69.1694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 B B1 3 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
agm001958711
In2LiPa
data_[Li3Pa3In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2049] _cell_length_b [3.2049] _cell_length_c [31.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPaIn2] _chemical_formula_sum '[Li3 Pa3 In6]' _cell_volume [278.0070] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Pa Pa1 3 -0.0000 -0.0000 0.5000 1 In In2 6 0.0000 0.0000 0.2572 1 ]
agm005697611
NdPdRh
data_[Nd4Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4324] _cell_length_b [5.4906] _cell_length_c [7.7466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NdPdRh] _chemical_formula_sum '[Nd4 Pd4 Rh4]' _cell_volume [231.0621] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2500 0.3732 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
oqmd-4650346
CuMgO3Y
data_[Y4Mg4Cu4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2160] _cell_length_b [14.1637] _cell_length_c [6.2082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YMgCuO3] _chemical_formula_sum '[Y4 Mg4 Cu4 O12]' _cell_volume [282.7842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.3190 0.7500 1 Cu Cu2 4 0.0000 0.3383 0.2500 1 O O3 8 0.0000 0.1589 0.0152 1 O O4 4 0.0000 0.4876 0.7500 1 ]
agm003351773
Pa3Pt7Si2
data_[Pa6Si4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0286] _cell_length_b [4.0286] _cell_length_c [27.8377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pa3Si2Pt7] _chemical_formula_sum '[Pa6 Si4 Pt14]' _cell_volume [451.7871] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.3216 1 Pa Pa1 2 0.0000 0.0000 0.5000 1 Si Si2 4 0.0000 0.0000 0.1289 1 Pt Pt3 8 0.0000 0.5000 0.0802 1 Pt Pt4 4 0.0000 0.0000 0.2167 1 Pt Pt5 2 0.0000 0.0000 0.0000 1 ]
agm004247697
HgOsTl2
data_[Tl8Hg4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1070] _cell_length_b [7.1070] _cell_length_c [7.1070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tl2HgOs] _chemical_formula_sum '[Tl8 Hg4 Os4]' _cell_volume [358.9725] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
agm003490818
MgSc2Sm6
data_[Sm12Mg2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4603] _cell_length_b [9.8241] _cell_length_c [3.3716] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0401] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6MgSc2] _chemical_formula_sum '[Sm12 Mg2 Sc4]' _cell_volume [567.6316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1683 0.1883 0.1732 1 Sm Sm1 4 0.0000 0.3123 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.1668 0.5000 0.6820 1 ]
oqmd-6810296
DyHo2In3Ir2
data_[Dy2Ho4In6Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6436] _cell_length_b [13.1907] _cell_length_c [7.6138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyHo2In3Ir2] _chemical_formula_sum '[Dy2 Ho4 In6 Ir4]' _cell_volume [365.9299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.5000 0.0000 0.4218 1 Ho Ho1 4 0.5000 0.2110 0.7890 1 In In2 4 0.0000 0.1172 0.1172 1 In In3 2 0.0000 0.0000 0.7656 1 Ir Ir4 4 0.0000 0.1667 0.5000 1 ]
agm004638913
Cs3FePu2Se6
data_[Cs6Pu4Fe2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3093] _cell_length_b [12.6403] _cell_length_c [8.6381] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Pu2FeSe6] _chemical_formula_sum '[Cs6 Pu4 Fe2 Se12]' _cell_volume [765.6405] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1687 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Pu Pu2 4 0.0000 0.3335 0.0000 1 Fe Fe3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2176 0.1584 0.1770 1 Se Se5 4 0.2411 0.5000 0.1788 1 ]
agm005159701
Ce2MnS5U
data_[Ce8U4Mn4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8465] _cell_length_b [16.3223] _cell_length_c [12.0159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ce2UMnS5] _chemical_formula_sum '[Ce8 U4 Mn4 S20]' _cell_volume [754.4142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1174 0.3471 1 Ce Ce1 4 0.0000 0.1216 0.6948 1 U U2 4 0.0000 0.1796 0.0226 1 Mn Mn3 4 0.0000 0.4447 0.4250 1 S S4 4 0.0000 0.0132 0.0175 1 S S5 4 0.0000 0.3070 0.6837 1 S S6 4 0.0000 0.3098 0.3597 1 S S7 4 0.0000 0.3445 0.0202 1 S S8 4 0.0000 0.4968 0.7534 1 ]
agm004981799
AcLa6PmPr2
data_[Ac4La24Pm4Pr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0049] _cell_length_b [15.6983] _cell_length_c [9.4978] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4815] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcLa6PmPr2] _chemical_formula_sum '[Ac4 La24 Pm4 Pr8]' _cell_volume [1491.2335] _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 8 0.0757 0.3548 0.0965 1 La La1 8 0.0765 0.1528 0.9102 1 La La2 8 0.2490 0.2784 0.6779 1 Ac Ac3 4 0.0000 0.0674 0.2500 1 Pr Pr4 8 0.2447 0.4521 0.4366 1 Pm Pm5 4 0.0000 0.4251 0.7500 1 ]
oqmd-8493070
Ni2O4Re
data_[Re8Ni16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3993] _cell_length_b [8.3993] _cell_length_c [8.3993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Re(NiO2)2] _chemical_formula_sum '[Re8 Ni16 O32]' _cell_volume [592.5465] _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 [ Re Re0 8 0.0000 0.0000 0.0000 1 Ni Ni1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1177 0.1177 0.3823 1 ]
agm004438934
Hg2SeZr
data_[Zr3Hg6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4473] _cell_length_b [3.4473] _cell_length_c [26.8418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrHg2Se] _chemical_formula_sum '[Zr3 Hg6 Se3]' _cell_volume [276.2417] _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 [ Zr Zr0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 6 0.0000 0.0000 0.2534 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
agm001064344
BiCsTm
data_[Cs6Tm6Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0448] _cell_length_b [5.0448] _cell_length_c [43.5631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsTmBi] _chemical_formula_sum '[Cs6 Tm6 Bi6]' _cell_volume [960.1579] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.1111 1 Tm Tm1 6 0.0000 0.0000 0.3080 1 Bi Bi2 6 0.0000 0.0000 0.3822 1 ]
agm001423555
BeCaSeZr2
data_[Ca1Zr2Be1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6983] _cell_length_b [4.6983] _cell_length_c [5.3379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaZr2BeSe] _chemical_formula_sum '[Ca1 Zr2 Be1 Se1]' _cell_volume [117.8312] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
agm005953231
NdPd5Sb3
data_[Nd4Sb12Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5098] _cell_length_b [14.8141] _cell_length_c [11.2330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdSb3Pd5] _chemical_formula_sum '[Nd4 Sb12 Pd20]' _cell_volume [750.4529] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2505 0.2500 1 Sb Sb1 8 0.0000 0.3673 0.5846 1 Sb Sb2 4 0.0000 0.0894 0.7500 1 Pd Pd3 8 0.0000 0.1885 0.5305 1 Pd Pd4 8 0.0000 0.4486 0.1260 1 Pd Pd5 4 0.0000 0.0000 0.0000 1 ]
agm003315016
La2Nd5Pm2
data_[La8Pm8Nd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.2513] _cell_length_b [12.1924] _cell_length_c [6.9350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [La2Pm2Nd5] _chemical_formula_sum '[La8 Pm8 Nd20]' _cell_volume [1289.5665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.9793 1 La La1 4 0.2500 0.5034 0.4114 1 Pm Pm2 8 0.1249 0.5034 0.9418 1 Nd Nd3 8 0.0541 0.2439 0.7915 1 Nd Nd4 8 0.1426 0.7318 0.6105 1 Nd Nd5 4 0.2500 0.2336 0.5859 1 ]
agm001961630
Sc2SmTa
data_[Sm3Sc6Ta3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2052] _cell_length_b [3.2052] _cell_length_c [32.4232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmSc2Ta] _chemical_formula_sum '[Sm3 Sc6 Ta3]' _cell_volume [288.4758] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.2596 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 ]
agm001517798
MnP2SnTe
data_[Mn1Sn1Te1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3063] _cell_length_b [4.3063] _cell_length_c [5.6247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSnTeP2] _chemical_formula_sum '[Mn1 Sn1 Te1 P2]' _cell_volume [104.3052] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 P P3 2 0.0000 0.5000 0.0000 1 ]
agm001121894
NpRu2V
data_[Np1V1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9811] _cell_length_b [2.9811] _cell_length_c [7.1603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NpVRu2] _chemical_formula_sum '[Np1 V1 Ru2]' _cell_volume [63.6352] _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 [ Np Np0 1 0.5000 0.5000 0.5000 1 V V1 1 0.5000 0.5000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.2068 1 ]
oqmd-8948694
AgCr2H4InO10
data_[Cr2In1Ag1H4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5831] _cell_length_b [5.9228] _cell_length_c [7.2985] _cell_angle_alpha [110.6177] _cell_angle_beta [90.3423] _cell_angle_gamma [117.8407] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cr2InAg(H2O5)2] _chemical_formula_sum '[Cr2 In1 Ag1 H4 O10]' _cell_volume [195.4600] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.3988 0.7646 0.6790 1 In In1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 H H3 2 0.2644 0.5021 0.9570 1 H H4 2 0.2827 0.5749 0.2046 1 O O5 2 0.2041 0.4337 0.0642 1 O O6 2 0.2486 0.0743 0.2641 1 O O7 2 0.2656 0.4779 0.7197 1 O O8 2 0.2980 0.9842 0.8209 1 O O9 2 0.3024 0.6891 0.4446 1 ]
oqmd-8511991
AsOsP6
data_[As4P24Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3198] _cell_length_b [8.3198] _cell_length_c [8.3198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AsP6Os] _chemical_formula_sum '[As4 P24 Os4]' _cell_volume [575.8842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0000 0.0000 0.0000 1 P P1 24 0.0340 0.2500 0.2500 1 Os Os2 4 0.2500 0.2500 0.7500 1 ]
agm003143003
ScTlZn
data_[Sc4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.6048] _cell_length_b [6.8281] _cell_length_c [8.0404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ScTlZn] _chemical_formula_sum '[Sc4 Tl4 Zn4]' _cell_volume [252.8025] _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 [ Sc Sc0 2 0.0000 0.0000 0.1826 1 Sc Sc1 2 0.0000 0.5000 0.1860 1 Tl Tl2 4 0.0000 0.2641 0.8518 1 Zn Zn3 4 0.0000 0.3012 0.5163 1 ]
agm003878765
CuOsRu
data_[Cu2Os2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7466] _cell_length_b [2.7466] _cell_length_c [10.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CuOsRu] _chemical_formula_sum '[Cu2 Os2 Ru2]' _cell_volume [81.7392] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.9994 1 Os Os1 2 0.0000 0.0000 0.3305 1 Ru Ru2 2 0.0000 0.0000 0.6701 1 ]
agm004427035
In2PZn
data_[Zn3In6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9047] _cell_length_b [3.9047] _cell_length_c [20.9352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnIn2P] _chemical_formula_sum '[Zn3 In6 P3]' _cell_volume [276.4250] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.7718 1 In In1 3 0.0000 0.0000 0.0132 1 In In2 3 0.0000 0.0000 0.2317 1 P P3 3 0.0000 0.0000 0.4834 1 ]
oqmd-3971413
CdNOSb
data_[Cd4Sb4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [6.7004] _cell_length_b [6.7632] _cell_length_c [5.6123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [CdSbNO] _chemical_formula_sum '[Cd4 Sb4 N4 O4]' _cell_volume [254.3287] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1095 0.1543 0.9737 1 Sb Sb1 4 0.1176 0.6496 0.9457 1 N N2 4 0.0987 0.4266 0.2010 1 O O3 4 0.0615 0.1207 0.5820 1 ]
agm005138825
Cu5Ho2Ni2Zn
data_[Ho4Zn2Cu10Ni4] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.9713] _cell_length_b [8.9713] _cell_length_c [3.7950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2ZnCu5Ni2] _chemical_formula_sum '[Ho4 Zn2 Cu10 Ni4]' _cell_volume [305.4358] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1801 0.3199 0.0000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.0587 0.7950 0.5000 1 Cu Cu3 2 0.0000 0.5000 0.5000 1 Ni Ni4 4 0.1162 0.6162 0.0000 1 ]
agm002716940
AgORe2
data_[Re8Ag4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0466] _cell_length_b [6.0466] _cell_length_c [6.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re2AgO] _chemical_formula_sum '[Re8 Ag4 O4]' _cell_volume [221.0678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm004275901
LaMnRe
data_[La4Mn4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4716] _cell_length_b [6.4716] _cell_length_c [6.4716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaMnRe] _chemical_formula_sum '[La4 Mn4 Re4]' _cell_volume [271.0364] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.7500 1 ]
agm003044706
BeCoMn
data_[Mn4Be4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.2592] _cell_length_b [3.8097] _cell_length_c [7.1685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnBeCo] _chemical_formula_sum '[Mn4 Be4 Co4]' _cell_volume [116.3185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1491 0.7500 0.5063 1 Be Be1 4 0.1516 0.7500 0.1671 1 Co Co2 4 0.1512 0.7500 0.8305 1 ]
agm006022763
Ni6Rh8V
data_[V1Ni6Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.9695] _cell_length_b [6.9695] _cell_length_c [4.9613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [V(Ni3Rh4)2] _chemical_formula_sum '[V1 Ni6 Rh8]' _cell_volume [208.7035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.5000 1 Ni Ni1 6 0.0307 0.3561 0.4068 1 Rh Rh2 6 0.0538 0.6931 0.1011 1 Rh Rh3 2 0.3333 0.6667 0.7425 1 ]
agm002103726
GeNNb
data_[Nb4Ge4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9190] _cell_length_b [11.8908] _cell_length_c [5.2535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NbGeN] _chemical_formula_sum '[Nb4 Ge4 N4]' _cell_volume [182.3479] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0637 0.7500 1 Ge Ge1 4 0.0000 0.2313 0.2500 1 N N2 4 0.0000 0.5000 0.0000 1 ]
agm005493472
BrC3
data_[C12Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.7324] _cell_length_b [2.7324] _cell_length_c [35.3474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [C3Br] _chemical_formula_sum '[C12 Br4]' _cell_volume [263.9107] _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 [ C C0 4 0.0000 0.0000 0.2283 1 C C1 4 0.0000 0.5000 0.0000 1 C C2 4 0.0000 0.5000 0.2500 1 Br Br3 4 0.0000 0.0000 0.3783 1 ]
agm001173880
Cu4GeSb
data_[Cu16Ge4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1526] _cell_length_b [7.1526] _cell_length_c [7.1526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cu4GeSb] _chemical_formula_sum '[Cu16 Ge4 Sb4]' _cell_volume [365.9234] _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 16 0.1254 0.1254 0.3746 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 ]
agm001921629
BeFeRhTc
data_[Be4Fe4Tc4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7965] _cell_length_b [5.7965] _cell_length_c [5.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeFeTcRh] _chemical_formula_sum '[Be4 Fe4 Tc4 Rh4]' _cell_volume [194.7564] _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 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
agm001676160
As2CRbSe
data_[Rb1As2C1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6932] _cell_length_b [5.6932] _cell_length_c [5.7420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAs2CSe] _chemical_formula_sum '[Rb1 As2 C1 Se1]' _cell_volume [186.1132] _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 0.0000 1 As As1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
oqmd-6416120
Ga4K2Y
data_[K4Y2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7484] _cell_length_b [14.2780] _cell_length_c [4.1302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2YGa4] _chemical_formula_sum '[K4 Y2 Ga8]' _cell_volume [397.9574] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Ga Ga2 4 0.0000 0.0981 0.0000 1 Ga Ga3 4 0.1945 0.0000 0.5000 1 ]
agm005729464
Ba2Cd10K
data_[K2Ba4Cd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2473] _cell_length_b [20.2771] _cell_length_c [6.2992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [K(BaCd5)2] _chemical_formula_sum '[K2 Ba4 Cd20]' _cell_volume [925.7002] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.1571 0.3261 0.5000 1 Cd Cd2 8 0.1695 0.1574 0.2636 1 Cd Cd3 4 0.0281 0.5711 0.0000 1 Cd Cd4 4 0.0305 0.7203 0.0000 1 Cd Cd5 4 0.1699 0.8509 0.0000 1 ]
agm002997571
MnRb2Tc2
data_[Rb4Mn2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.0878] _cell_length_b [6.0878] _cell_length_c [6.3300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2MnTc2] _chemical_formula_sum '[Rb4 Mn2 Tc4]' _cell_volume [234.5981] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1870 0.6870 0.5000 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.1399 0.3601 0.0000 1 ]
agm001279943
BaHoLa
data_[Ba1La1Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8279] _cell_length_b [3.8279] _cell_length_c [9.5630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaLaHo] _chemical_formula_sum '[Ba1 La1 Ho1]' _cell_volume [121.3531] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0083 1 La La1 1 0.3333 0.6667 0.6412 1 Ho Ho2 1 0.6667 0.3333 0.3505 1 ]
agm002666864
CrRh2Tc
data_[Cr4Tc4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0838] _cell_length_b [6.0838] _cell_length_c [6.0838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrTcRh2] _chemical_formula_sum '[Cr4 Tc4 Rh8]' _cell_volume [225.1802] _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 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
agm005213893
CrMoPtRu
data_[Cr1Mo1Ru1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7879] _cell_length_b [3.8510] _cell_length_c [3.9206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CrMoRuPt] _chemical_formula_sum '[Cr1 Mo1 Ru1 Pt1]' _cell_volume [57.1891] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.0000 1 Mo Mo1 1 0.0000 0.5000 0.5000 1 Ru Ru2 1 0.5000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm005031294
GeLiSnTe3
data_[Li2Sn2Ge2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6734] _cell_length_b [4.0778] _cell_length_c [10.1130] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiSnGeTe3] _chemical_formula_sum '[Li2 Sn2 Ge2 Te6]' _cell_volume [349.8422] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0850 0.7500 0.5987 1 Sn Sn1 2 0.1945 0.7500 0.2665 1 Ge Ge2 2 0.3348 0.2500 0.9011 1 Te Te3 2 0.1079 0.7500 0.8755 1 Te Te4 2 0.2486 0.2500 0.4952 1 Te Te5 2 0.4404 0.2500 0.1776 1 ]
agm001226171
Au2HfSn
data_[Hf1Sn1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2852] _cell_length_b [4.2852] _cell_length_c [4.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfSnAu2] _chemical_formula_sum '[Hf1 Sn1 Au2]' _cell_volume [79.3699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
agm005159299
Ac2MnNaS5
data_[Na4Ac8Mn4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1663] _cell_length_b [17.1865] _cell_length_c [12.2419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NaAc2MnS5] _chemical_formula_sum '[Na4 Ac8 Mn4 S20]' _cell_volume [876.5751] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1906 0.0315 1 Ac Ac1 4 0.0000 0.1238 0.6908 1 Ac Ac2 4 0.0000 0.1341 0.3363 1 Mn Mn3 4 0.0000 0.4497 0.4288 1 S S4 4 0.0000 0.0206 0.0025 1 S S5 4 0.0000 0.2985 0.6934 1 S S6 4 0.0000 0.3251 0.3626 1 S S7 4 0.0000 0.3493 0.0167 1 S S8 4 0.0000 0.4927 0.7614 1 ]
agm005090815
Cl6NaPdTl
data_[Na2Tl2Pd2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.6623] _cell_length_b [6.6623] _cell_length_c [12.4446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaTlPdCl6] _chemical_formula_sum '[Na2 Tl2 Pd2 Cl12]' _cell_volume [478.3709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.3333 0.6667 0.7500 1 Pd Pd2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0131 0.3642 0.1332 1 ]
agm003929609
ClZn
data_[Zn4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1590] _cell_length_b [6.1590] _cell_length_c [6.1590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCl] _chemical_formula_sum '[Zn4 Cl4]' _cell_volume [233.6351] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.2500 1 Cl Cl1 4 0.0000 0.0000 0.0000 1 ]
agm005963475
Ac3LaTl4
data_[Ac3La1Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0932] _cell_length_b [4.0932] _cell_length_c [16.4062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac3LaTl4] _chemical_formula_sum '[Ac3 La1 Tl4]' _cell_volume [274.8752] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.5000 0.5000 0.2443 1 La La1 1 0.5000 0.5000 0.0000 1 Ac Ac2 1 0.5000 0.5000 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.1153 1 Tl Tl4 2 0.0000 0.0000 0.3712 1 ]
agm001458166
BaCl2CuNa
data_[Ba1Na1Cu1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9488] _cell_length_b [5.9488] _cell_length_c [6.2616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNaCuCl2] _chemical_formula_sum '[Ba1 Na1 Cu1 Cl2]' _cell_volume [221.5876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Na Na1 1 0.5000 0.5000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
agm003574964
In3Nd6Sn
data_[Nd24In12Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.0142] _cell_length_b [18.0381] _cell_length_c [6.9721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Nd6In3Sn] _chemical_formula_sum '[Nd24 In12 Sn4]' _cell_volume [1259.4206] _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 0.1828 0.2759 0.8053 1 Nd Nd1 8 0.1908 0.4413 0.0556 1 Nd Nd2 4 0.0000 0.0212 0.2730 1 Nd Nd3 4 0.0000 0.2883 0.2892 1 In In4 8 0.2030 0.1110 0.9883 1 In In5 4 0.0000 0.4140 0.6385 1 Sn Sn6 4 0.0000 0.1493 0.5861 1 ]
agm002757111
Br2CsPt
data_[Cs3Pt3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3868] _cell_length_b [4.3868] _cell_length_c [27.0040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsPtBr2] _chemical_formula_sum '[Cs3 Pt3 Br6]' _cell_volume [450.0414] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Pt Pt1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.1239 1 ]
agm005633330
TeTiZr
data_[Zr4Ti4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3486] _cell_length_b [3.7794] _cell_length_c [7.3808] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6665] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrTiTe] _chemical_formula_sum '[Zr4 Ti4 Te4]' _cell_volume [271.8331] _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 0.1102 0.0000 0.2487 1 Ti Ti1 4 0.1240 0.5000 0.9505 1 Te Te2 4 0.1587 0.0000 0.6824 1 ]
oqmd-3004669
Hg2PbSn
data_[Sn4Hg8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5631] _cell_length_b [7.5631] _cell_length_c [7.5631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SnHg2Pb] _chemical_formula_sum '[Sn4 Hg8 Pb4]' _cell_volume [432.6205] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm004949662
Li2NbO6Te
data_[Li2Nb1Te1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.6859] _cell_length_b [5.6859] _cell_length_c [4.0831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Li2NbTeO6] _chemical_formula_sum '[Li2 Nb1 Te1 O6]' _cell_volume [132.0013] _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 0.9038 1 Nb Nb1 1 0.5000 0.5000 0.6404 1 Te Te2 1 0.0000 0.0000 0.6760 1 O O3 4 0.2530 0.2530 0.7331 1 O O4 1 0.0000 0.0000 0.1929 1 O O5 1 0.5000 0.5000 0.1975 1 ]
agm004457793
RhSb
data_[Sb6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.2301] _cell_length_b [7.2301] _cell_length_c [7.2301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [SbRh] _chemical_formula_sum '[Sb6 Rh6]' _cell_volume [377.9550] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 6 0.0000 0.2500 0.5000 1 Rh Rh1 6 0.0000 0.5000 0.2500 1 ]
agm003295582
InS2
data_[In4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6056] _cell_length_b [22.6969] _cell_length_c [3.6045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InS2] _chemical_formula_sum '[In4 S8]' _cell_volume [294.9740] _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 0.0000 0.3129 0.2500 1 S S1 4 0.0000 0.0862 0.7500 1 S S2 4 0.0000 0.4137 0.7500 1 ]
agm005077433
BaIO6Sn
data_[Ba1Sn1I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5199] _cell_length_b [5.5199] _cell_length_c [5.8244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [BaSnIO6] _chemical_formula_sum '[Ba1 Sn1 I1 O6]' _cell_volume [153.6900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.3333 0.6667 0.5000 1 I I2 1 0.6667 0.3333 0.5000 1 O O3 6 0.3916 0.0104 0.6986 1 ]
agm004884153
Al2Cl8KSr
data_[K3Sr3Al6Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.7777] _cell_length_b [6.7777] _cell_length_c [29.1583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KSr(AlCl4)2] _chemical_formula_sum '[K3 Sr3 Al6 Cl24]' _cell_volume [1159.9838] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 Al Al2 6 0.0000 0.0000 0.2483 1 Cl Cl3 18 0.0102 0.3607 0.9393 1 Cl Cl4 6 0.0000 0.0000 0.1737 1 ]
agm001101101
La2NdY
data_[La8Nd4Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3074] _cell_length_b [8.3074] _cell_length_c [8.3074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2NdY] _chemical_formula_sum '[La8 Nd4 Y4]' _cell_volume [573.3202] _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 8 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Y Y2 4 0.0000 0.0000 0.5000 1 ]
oqmd-2364646
F7KVZr
data_[K4Zr4V4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [10.9305] _cell_length_b [7.5784] _cell_length_c [6.2196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [KZrVF7] _chemical_formula_sum '[K4 Zr4 V4 F28]' _cell_volume [515.2058] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.0000 0.7760 1 Zr Zr1 4 0.0950 0.7500 0.2500 1 V V2 4 0.0946 0.2500 0.2500 1 F F3 8 0.0475 0.6663 0.9371 1 F F4 8 0.1047 0.0006 0.1259 1 F F5 8 0.2448 0.1923 0.4319 1 F F6 4 0.0881 0.2500 0.7500 1 ]
agm003666811
AgPd7Tb4
data_[Tb8Ag2Pd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6839] _cell_length_b [5.2393] _cell_length_c [10.4142] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2060] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4AgPd7] _chemical_formula_sum '[Tb8 Ag2 Pd14]' _cell_volume [508.8377] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0984 0.5000 0.7921 1 Tb Tb1 4 0.2080 0.0000 0.6322 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0769 0.0000 0.3105 1 Pd Pd4 4 0.1309 0.5000 0.5175 1 Pd Pd5 4 0.2085 0.0000 0.9033 1 Pd Pd6 2 0.0000 0.5000 0.0000 1 ]
agm2000052750
Cl2Ta2Te
data_[Ta2Te1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3138] _cell_length_b [3.6524] _cell_length_c [21.6619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ta2TeCl2] _chemical_formula_sum '[Ta2 Te1 Cl2]' _cell_volume [262.1797] _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 0.5000 0.0000 0.4320 1 Te Te1 1 0.0000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.3462 1 ]
agm003299689
Ni7Sn
data_[Ni28Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2666] _cell_length_b [7.2666] _cell_length_c [7.2666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ni7Sn] _chemical_formula_sum '[Ni28 Sn4]' _cell_volume [383.6946] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 24 0.0000 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
agm004721910
Ce4Ho3LiSe8
data_[Li3Ce12Ho9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1965] _cell_length_b [8.1965] _cell_length_c [20.4911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCe4Ho3Se8] _chemical_formula_sum '[Li3 Ce12 Ho9 Se24]' _cell_volume [1192.2128] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.0000 1 Ce Ce1 9 0.0000 0.5000 0.5000 1 Ce Ce2 3 -0.0000 -0.0000 0.5000 1 Ho Ho3 9 0.0000 0.5000 0.0000 1 Se Se4 18 0.0054 0.5027 0.7440 1 Se Se5 6 0.0000 0.0000 0.2545 1 ]
agm004505128
Ac3In2Pr3Rh
data_[Ac3Pr3In2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.1984] _cell_length_b [9.1984] _cell_length_c [4.0205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ac3Pr3In2Rh] _chemical_formula_sum '[Ac3 Pr3 In2 Rh1]' _cell_volume [294.6001] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.7555 0.5000 1 Pr Pr1 3 0.0000 0.4037 0.0000 1 In In2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm005433484
InOs4W
data_[In4Os16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3203] _cell_length_b [7.3203] _cell_length_c [7.3203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InOs4W] _chemical_formula_sum '[In4 Os16 W4]' _cell_volume [392.2744] _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 0.0000 0.0000 0.0000 1 Os Os1 16 0.1252 0.1252 0.6252 1 W W2 4 0.2500 0.2500 0.2500 1 ]
agm001089264
CePbTm2
data_[Ce4Tm8Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6227] _cell_length_b [7.6227] _cell_length_c [7.6227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeTm2Pb] _chemical_formula_sum '[Ce4 Tm8 Pb4]' _cell_volume [442.9153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Tm Tm1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm003483194
Pd2Pu6Ru
data_[Pu12Pd4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8752] _cell_length_b [8.3112] _cell_length_c [5.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8128] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu6Pd2Ru] _chemical_formula_sum '[Pu12 Pd4 Ru2]' _cell_volume [329.8504] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.1333 0.3481 0.9433 1 Pu Pu1 4 0.0000 0.1977 0.5000 1 Pd Pd2 4 0.1959 0.5000 0.4867 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 ]
agm003962976
Cr2IrW
data_[Cr2Ir1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6805] _cell_length_b [4.0218] _cell_length_c [5.2133] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9734] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cr2IrW] _chemical_formula_sum '[Cr2 Ir1 W1]' _cell_volume [54.7676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.1036 0.0000 0.0294 1 Cr Cr1 1 0.4195 0.5000 0.2247 1 Ir Ir2 1 0.9320 0.0000 0.4911 1 W W3 1 0.5448 0.5000 0.7548 1 ]
agm004737131
CaN8Pa3Sr4
data_[Sr12Ca3Pa9N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2290] _cell_length_b [7.2290] _cell_length_c [17.9903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr4CaPa3N8] _chemical_formula_sum '[Sr12 Ca3 Pa9 N24]' _cell_volume [814.1902] _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 9 0.0000 0.5000 0.5000 1 Sr Sr1 3 -0.0000 -0.0000 0.5000 1 Ca Ca2 3 -0.0000 -0.0000 0.0000 1 Pa Pa3 9 0.0000 0.5000 0.0000 1 N N4 18 0.0265 0.5132 0.2672 1 N N5 6 0.0000 0.0000 0.2666 1 ]