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agm2000130410
Bi6Rh
data_[Bi6Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [9.0188] _cell_length_b [9.0188] _cell_length_c [15.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Bi6Rh] _chemical_formula_sum '[Bi6 Rh1]' _cell_volume [1056.6282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 6 0.1872 0.8128 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 ]
agm004836527
Ac4AuCl2Ni
data_[Ac4Ni1Au1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7430] _cell_length_b [4.4470] _cell_length_c [8.0610] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7215] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4NiAuCl2] _chemical_formula_sum '[Ac4 Ni1 Au1 Cl2]' _cell_volume [262.8785] _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 0.2583 0.0000 0.7167 1 Ac Ac1 2 0.2724 0.5000 0.2870 1 Ni Ni2 1 0.5000 0.0000 0.5000 1 Au Au3 1 0.0000 0.5000 0.5000 1 Cl Cl4 1 0.0000 0.0000 0.0000 1 Cl Cl5 1 0.5000 0.5000 0.0000 1 ]
agm004789193
Al2GeHoNi4
data_[Ho3Al6Ni12Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0602] _cell_length_b [4.0602] _cell_length_c [24.5379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoAl2Ni4Ge] _chemical_formula_sum '[Ho3 Al6 Ni12 Ge3]' _cell_volume [350.3118] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2438 1 Ni Ni2 6 0.0000 0.0000 0.1337 1 Ni Ni3 6 0.0000 0.0000 0.4050 1 Ge Ge4 3 -0.0000 -0.0000 0.5000 1 ]
agm001223005
LaSc2Sm
data_[La1Sm1Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1776] _cell_length_b [5.1776] _cell_length_c [4.4049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSmSc2] _chemical_formula_sum '[La1 Sm1 Sc2]' _cell_volume [118.0823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Sc Sc2 2 0.0000 0.5000 0.0000 1 ]
agm003813006
Ir2NiRe
data_[Re2Ni2Ir4] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7970] _cell_length_b [4.4295] _cell_length_c [8.9274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ReNiIr2] _chemical_formula_sum '[Re2 Ni2 Ir4]' _cell_volume [110.6047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.2302 1 ]
agm004872903
Cu2GaHgTe4
data_[Ga2Cu4Hg2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.1861] _cell_length_b [6.1861] _cell_length_c [12.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [GaCu2HgTe4] _chemical_formula_sum '[Ga2 Cu4 Hg2 Te8]' _cell_volume [469.3821] _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 [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 Te Te3 8 0.2376 0.2376 0.8624 1 ]
agm001809463
GePu2Th
data_[Pu2Th1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9233] _cell_length_b [3.9233] _cell_length_c [6.4640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2ThGe] _chemical_formula_sum '[Pu2 Th1 Ge1]' _cell_volume [99.4970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.2166 1 Th Th1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.5000 0.5000 0.0000 1 ]
agm003703867
La12Sm7Tb
data_[La36Tb3Sm21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.5814] _cell_length_b [12.5814] _cell_length_c [15.5902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La12TbSm7] _chemical_formula_sum '[La36 Tb3 Sm21]' _cell_volume [2137.1937] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0168 0.5767 0.7216 1 La La1 18 0.0648 0.4704 0.0784 1 Tb Tb2 3 0.0000 0.0000 0.0000 1 Sm Sm3 18 0.0547 0.8699 0.8049 1 Sm Sm4 3 -0.0000 0.0000 0.5000 1 ]
agm004637217
Cr2Na3NbSe6
data_[Na6Nb2Cr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5033] _cell_length_b [11.2559] _cell_length_c [7.3215] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2735] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Nb(CrSe3)2] _chemical_formula_sum '[Na6 Nb2 Cr4 Se12]' _cell_volume [511.7628] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1628 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Nb Nb2 2 0.0000 0.0000 0.0000 1 Cr Cr3 4 0.0000 0.3331 0.0000 1 Se Se4 8 0.2429 0.1737 0.2070 1 Se Se5 4 0.2216 0.5000 0.2069 1 ]
agm002406611
BMo3Sr
data_[Sr1B1Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4366] _cell_length_b [4.4366] _cell_length_c [4.4366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrBMo3] _chemical_formula_sum '[Sr1 B1 Mo3]' _cell_volume [87.3247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Mo Mo2 3 0.0000 0.0000 0.5000 1 ]
agm004091922
AsClCo
data_[Co4As4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8846] _cell_length_b [5.8846] _cell_length_c [5.8846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoAsCl] _chemical_formula_sum '[Co4 As4 Cl4]' _cell_volume [203.7786] _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 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm001099024
EuNd2Sr
data_[Sr4Nd8Eu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6278] _cell_length_b [8.6278] _cell_length_c [8.6278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrNd2Eu] _chemical_formula_sum '[Sr4 Nd8 Eu4]' _cell_volume [642.2466] _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 0.5000 1 Nd Nd1 8 0.2500 0.2500 0.2500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 ]
agm005748137
Au3BePu
data_[Pu2Be2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.2998] _cell_length_b [4.2998] _cell_length_c [10.4677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuBeAu3] _chemical_formula_sum '[Pu2 Be2 Au6]' _cell_volume [193.5298] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.8910 1 Be Be1 2 0.0000 0.0000 0.5232 1 Au Au2 4 0.0000 0.5000 0.1209 1 Au Au3 2 0.0000 0.0000 0.3075 1 ]
agm005649196
Dy5Nd5Tm2
data_[Nd10Dy10Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2598] _cell_length_b [5.0752] _cell_length_c [11.3426] _cell_angle_alpha [90.0000] _cell_angle_beta [116.6041] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd5Dy5Tm2] _chemical_formula_sum '[Nd10 Dy10 Tm4]' _cell_volume [785.4301] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0819 0.0000 0.7475 1 Nd Nd1 4 0.2495 0.0000 0.2520 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Dy Dy3 4 0.0848 0.5000 0.2533 1 Dy Dy4 4 0.1669 0.5000 0.9998 1 Dy Dy5 2 0.0000 0.5000 0.5000 1 Tm Tm6 4 0.1671 0.0000 0.4994 1 ]
oqmd-5987989
AsRhV
data_[V3As3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9274] _cell_length_b [6.9274] _cell_length_c [3.2657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [VAsRh] _chemical_formula_sum '[V3 As3 Rh3]' _cell_volume [135.7191] _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 [ V V0 3 0.0000 0.6259 0.5000 1 As As1 3 0.0000 0.2878 0.0000 1 Rh Rh2 2 0.3333 0.6667 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
agm003742603
GaS4Sb
data_[Ga2Sb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7084] _cell_length_b [3.5779] _cell_length_c [6.1843] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [GaSbS4] _chemical_formula_sum '[Ga2 Sb2 S8]' _cell_volume [296.0089] _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 [ Ga Ga0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.5000 1 S S2 4 0.1045 0.5000 0.9388 1 S S3 4 0.1119 0.0000 0.4414 1 ]
agm003463869
F4Li2Pu
data_[Li8Pu4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.2482] _cell_length_b [6.7434] _cell_length_c [9.2279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Li2PuF4] _chemical_formula_sum '[Li8 Pu4 F16]' _cell_volume [388.8043] _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 0.5000 1 Li Li1 4 0.0000 0.2500 0.1391 1 Pu Pu2 4 0.2500 0.2500 0.7500 1 F F3 8 0.0000 0.0315 0.2790 1 F F4 8 0.2420 0.2500 0.4950 1 ]
agm005491125
MnTl3
data_[Mn2Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.0255] _cell_length_b [6.6910] _cell_length_c [6.2547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [MnTl3] _chemical_formula_sum '[Mn2 Tl6]' _cell_volume [210.3202] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.2778 1 Tl Tl1 4 0.0000 0.2473 0.8383 1 Tl Tl2 2 0.0000 0.5000 0.3877 1 ]
agm002369859
Co2GaNi
data_[Ga2Co4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9992] _cell_length_b [3.9992] _cell_length_c [7.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [GaCo2Ni] _chemical_formula_sum '[Ga2 Co4 Ni2]' _cell_volume [99.6966] _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 [ Ga Ga0 2 0.0000 0.0000 0.2500 1 Co Co1 4 0.3333 0.6667 0.4185 1 Ni Ni2 2 0.3333 0.6667 0.7500 1 ]
agm005634713
Cd2Hg3Th7
data_[Th14Cd4Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6256] _cell_length_b [24.2271] _cell_length_c [5.6031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Th7Cd2Hg3] _chemical_formula_sum '[Th14 Cd4 Hg6]' _cell_volume [763.6627] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0808 0.5000 1 Th Th1 4 0.0000 0.2858 0.0000 1 Th Th2 4 0.0000 0.4249 0.0000 1 Th Th3 2 0.0000 0.0000 0.0000 1 Cd Cd4 4 0.0000 0.1509 0.0000 1 Hg Hg5 4 0.0000 0.3480 0.5000 1 Hg Hg6 2 0.0000 0.5000 0.5000 1 ]
agm005862732
Te4ThU
data_[Th2U2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9852] _cell_length_b [6.9852] _cell_length_c [7.7551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [ThUTe4] _chemical_formula_sum '[Th2 U2 Te8]' _cell_volume [378.4015] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.5000 1 U U1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.1774 0.3226 0.2437 1 ]
agm005900494
In3Pr12Zn
data_[Pr12Zn1In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0077] _cell_length_b [5.0077] _cell_length_c [19.9189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr12ZnIn3] _chemical_formula_sum '[Pr12 Zn1 In3]' _cell_volume [499.5052] _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 4 0.0000 0.5000 0.1209 1 Pr Pr1 4 0.0000 0.5000 0.3733 1 Pr Pr2 2 0.5000 0.5000 0.2458 1 Pr Pr3 1 0.5000 0.5000 0.0000 1 Pr Pr4 1 0.5000 0.5000 0.5000 1 Zn Zn5 1 0.0000 0.0000 0.0000 1 In In6 2 0.0000 0.0000 0.2470 1 In In7 1 0.0000 0.0000 0.5000 1 ]
oqmd-5165404
ErOPPr
data_[Pr2Er2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.4277] _cell_length_b [4.1688] _cell_length_c [7.9123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PrErPO] _chemical_formula_sum '[Pr2 Er2 P2 O2]' _cell_volume [179.0307] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.2500 0.5000 0.1337 1 Er Er1 2 0.2500 0.0000 0.7019 1 P P2 2 0.2500 0.0000 0.3590 1 O O3 2 0.2500 0.5000 0.8212 1 ]
agm005123579
PdPuTh2
data_[Pu3Th6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6754] _cell_length_b [3.6754] _cell_length_c [28.5806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PuTh2Pd] _chemical_formula_sum '[Pu3 Th6 Pd3]' _cell_volume [334.3512] _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 [ Pu Pu0 3 0.0000 0.0000 0.4983 1 Th Th1 3 0.0000 0.0000 0.0733 1 Th Th2 3 0.0000 0.0000 0.2601 1 Pd Pd3 3 0.0000 0.0000 0.6683 1 ]
agm005434157
CrReSi4
data_[Cr4Re4Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7696] _cell_length_b [6.7696] _cell_length_c [6.7696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrReSi4] _chemical_formula_sum '[Cr4 Re4 Si16]' _cell_volume [310.2397] _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 0.2500 0.2500 0.2500 1 Si Si1 16 0.1247 0.1247 0.6247 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm005673324
Pr2SSb
data_[Pr6Sb3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3432] _cell_length_b [4.3432] _cell_length_c [21.1496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr2SbS] _chemical_formula_sum '[Pr6 Sb3 S3]' _cell_volume [345.4986] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.2755 1 Pr Pr1 2 0.3333 0.6667 0.4275 1 Pr Pr2 2 0.3333 0.6667 0.9081 1 Sb Sb3 2 0.3333 0.6667 0.1844 1 Sb Sb4 1 0.0000 0.0000 0.0000 1 S S5 2 0.3333 0.6667 0.6489 1 S S6 1 0.0000 0.0000 0.5000 1 ]
agm005630762
Mo2Ru3V4
data_[V4Mo2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3051] _cell_length_b [4.3051] _cell_length_c [7.9000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [V4Mo2Ru3] _chemical_formula_sum '[V4 Mo2 Ru3]' _cell_volume [126.7994] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.3401 1 V V1 2 0.3333 0.6667 0.8883 1 Mo Mo2 2 0.3333 0.6667 0.2229 1 Ru Ru3 2 0.3333 0.6667 0.5760 1 Ru Ru4 1 0.0000 0.0000 0.0000 1 ]
agm001395825
GdPaPdRe
data_[Gd4Pa4Re4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9649] _cell_length_b [6.9649] _cell_length_c [6.9649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPaRePd] _chemical_formula_sum '[Gd4 Pa4 Re4 Pd4]' _cell_volume [337.8719] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
agm003966899
BrClOs2
data_[Os2Br1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9671] _cell_length_b [3.6658] _cell_length_c [5.9400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Os2BrCl] _chemical_formula_sum '[Os2 Br1 Cl1]' _cell_volume [64.6084] _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 [ Os Os0 2 0.0000 0.0000 0.2366 1 Br Br1 1 0.5000 0.5000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
agm002871259
OPb2Tl
data_[Tl4Pb8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0377] _cell_length_b [6.0377] _cell_length_c [13.7016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlPb2O] _chemical_formula_sum '[Tl4 Pb8 O4]' _cell_volume [499.4686] _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 Pb Pb1 8 0.1232 0.2500 0.6250 1 O O2 4 0.0000 0.0000 0.5000 1 ]
oqmd-2840152
PmPtRe
data_[Pm4Re4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5401] _cell_length_b [6.5401] _cell_length_c [6.5401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmRePt] _chemical_formula_sum '[Pm4 Re4 Pt4]' _cell_volume [279.7394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Re Re1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
oqmd-6519039
Eu2FeOsSi2
data_[Eu2Fe1Si2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2072] _cell_length_b [4.2072] _cell_length_c [6.8564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Eu2FeSi2Os] _chemical_formula_sum '[Eu2 Fe1 Si2 Os1]' _cell_volume [121.3611] _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 [ Eu Eu0 2 0.0000 0.5000 0.6829 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.1619 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
agm004316471
As2RhW
data_[As4Rh2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.2802] _cell_length_b [5.0331] _cell_length_c [7.8700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [As2RhW] _chemical_formula_sum '[As4 Rh2 W2]' _cell_volume [129.9265] _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 [ As As0 4 0.0000 0.0000 0.2450 1 Rh Rh1 2 0.0000 0.5000 0.0000 1 W W2 2 0.0000 0.5000 0.5000 1 ]
agm001639400
GaMg2RbRu
data_[Rb1Mg2Ga1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1755] _cell_length_b [5.1755] _cell_length_c [4.9170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMg2GaRu] _chemical_formula_sum '[Rb1 Mg2 Ga1 Ru1]' _cell_volume [131.7078] _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 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm003674937
DyPm5Tb5
data_[Tb5Pm5Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.1423] _cell_length_b [6.1423] _cell_length_c [11.5268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Tb5Pm5Dy] _chemical_formula_sum '[Tb5 Pm5 Dy1]' _cell_volume [376.6123] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.3188 1 Tb Tb1 2 0.3333 0.6667 0.1579 1 Tb Tb2 1 0.6667 0.3333 0.0000 1 Pm Pm3 3 0.0064 0.5032 0.5000 1 Pm Pm4 2 0.6667 0.3333 0.2630 1 Dy Dy5 1 0.0000 0.0000 0.0000 1 ]
agm005016218
CuGe2IrSm
data_[Sm2Cu2Ge4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1730] _cell_length_b [4.1730] _cell_length_c [10.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SmCuGe2Ir] _chemical_formula_sum '[Sm2 Cu2 Ge4 Ir2]' _cell_volume [180.6797] _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 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.3782 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
agm002014093
H2HgPr
data_[Pr3Hg3H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9247] _cell_length_b [3.9247] _cell_length_c [15.3698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrHgH2] _chemical_formula_sum '[Pr3 Hg3 H6]' _cell_volume [205.0319] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 H H2 6 0.0000 0.0000 0.2005 1 ]
agm003343848
Sc5Sn2Y3
data_[Y12Sc20Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [12.0984] _cell_length_b [14.7966] _cell_length_c [6.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Y3Sc5Sn2] _chemical_formula_sum '[Y12 Sc20 Sn8]' _cell_volume [1091.8744] _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 8 0.1191 0.2275 0.0000 1 Y Y1 4 0.0000 0.0000 0.2500 1 Sc Sc2 8 0.1091 0.3410 0.5000 1 Sc Sc3 8 0.2408 0.5000 0.2500 1 Sc Sc4 4 0.0000 0.5000 0.2500 1 Sn Sn5 8 0.1481 0.1502 0.5000 1 ]
agm004683760
IK3O8Tl3
data_[K9Tl9I3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0273] _cell_length_b [7.0273] _cell_length_c [19.0510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Tl3IO8] _chemical_formula_sum '[K9 Tl9 I3 O24]' _cell_volume [814.7446] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1 Tl Tl1 9 0.0000 0.5000 0.0000 1 I I2 3 -0.0000 -0.0000 0.0000 1 O O3 18 0.0372 0.5186 0.7293 1 O O4 6 0.0000 0.0000 0.2743 1 ]
agm003315096
Dy2La2Pm5
data_[La8Pm20Dy8] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [15.0918] _cell_length_b [12.0569] _cell_length_c [6.8759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [La2Pm5Dy2] _chemical_formula_sum '[La8 Pm20 Dy8]' _cell_volume [1251.1338] _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 0.1259 0.0035 0.5615 1 Pm Pm1 8 0.0533 0.7491 0.7077 1 Pm Pm2 8 0.1431 0.2337 0.8792 1 Pm Pm3 4 0.2500 0.7396 0.9122 1 Dy Dy4 4 0.0000 0.0000 0.0290 1 Dy Dy5 4 0.2500 0.0075 0.0980 1 ]
agm003638338
Ge5Pu4Th
data_[Pu4Th1Ge5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8653] _cell_length_b [3.8653] _cell_length_c [14.7427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu4ThGe5] _chemical_formula_sum '[Pu4 Th1 Ge5]' _cell_volume [220.2630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.2120 1 Pu Pu1 2 0.0000 0.0000 0.3978 1 Th Th2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.5000 0.5000 0.1139 1 Ge Ge4 2 0.5000 0.5000 0.3021 1 Ge Ge5 1 0.5000 0.5000 0.5000 1 ]
agm002776477
BiCaO2
data_[Ca3Bi3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4782] _cell_length_b [3.4782] _cell_length_c [20.3966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaBiO2] _chemical_formula_sum '[Ca3 Bi3 O6]' _cell_volume [213.6903] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1071 1 ]
agm003844115
BrSb2Te
data_[Sb4Te2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.8861] _cell_length_b [4.0971] _cell_length_c [4.8846] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6791] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Sb2TeBr] _chemical_formula_sum '[Sb4 Te2 Br2]' _cell_volume [289.4575] _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 [ Sb Sb0 2 0.0273 0.0000 0.0069 1 Sb Sb1 2 0.1770 0.5000 0.2861 1 Te Te2 2 0.0194 0.5000 0.5119 1 Br Br3 2 0.2763 0.0000 0.6951 1 ]
oqmd-6105170
Cs2Ni2PdS4
data_[Cs8Ni8Pd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.0450] _cell_length_b [10.5604] _cell_length_c [14.5370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Cs2Ni2PdS4] _chemical_formula_sum '[Cs8 Ni8 Pd4 S16]' _cell_volume [928.0160] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.0000 0.0000 0.3394 1 Ni Ni1 8 0.2500 0.2500 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 S S3 16 0.0000 0.1783 0.0994 1 ]
agm004507558
Ge4Pt3Th2V
data_[Th2V1Ge4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3037] _cell_length_b [4.3037] _cell_length_c [10.4190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Th2VGe4Pt3] _chemical_formula_sum '[Th2 V1 Ge4 Pt3]' _cell_volume [192.9815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.5000 0.7474 1 V V1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.3667 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.1273 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
agm005751878
Cl2NpS
data_[Np2S2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4098] _cell_length_b [3.7116] _cell_length_c [7.5110] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6104] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NpSCl2] _chemical_formula_sum '[Np2 S2 Cl4]' _cell_volume [245.5354] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 2 0.2241 0.5000 0.3751 1 S S1 2 0.4387 0.0000 0.3748 1 Cl Cl2 2 0.0911 0.0000 0.0993 1 Cl Cl3 2 0.2460 0.0000 0.6508 1 ]
agm005535112
Hg5Tb3
data_[Tb12Hg20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.1390] _cell_length_b [7.7732] _cell_length_c [10.2264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb3Hg5] _chemical_formula_sum '[Tb12 Hg20]' _cell_volume [805.9697] _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 8 0.2117 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.4370 0.2500 1 Hg Hg2 8 0.0000 0.2927 0.5271 1 Hg Hg3 8 0.2188 0.2545 0.7500 1 Hg Hg4 4 0.0000 0.0349 0.2500 1 ]
agm004829304
AcPrS4Tl2
data_[Ac1Pr1Tl2S4] 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 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4978] _cell_length_b [4.3252] _cell_length_c [7.8671] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcPr(TlS2)2] _chemical_formula_sum '[Ac1 Pr1 Tl2 S4]' _cell_volume [242.0019] _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 1 0.5000 0.5000 0.0000 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.5000 0.5000 1 Tl Tl3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2272 0.5000 0.2065 1 S S5 2 0.2545 0.0000 0.7904 1 ]
agm001469965
AuCMg2Rb
data_[Rb1Mg2Au1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.6888] _cell_length_b [7.6888] _cell_length_c [6.2504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMg2AuC] _chemical_formula_sum '[Rb1 Mg2 Au1 C1]' _cell_volume [369.5049] _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 Mg Mg1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
agm001238052
AgNaSb
data_[Na4Ag4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7267] _cell_length_b [6.7267] _cell_length_c [6.7267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaAgSb] _chemical_formula_sum '[Na4 Ag4 Sb4]' _cell_volume [304.3722] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
agm003670408
Dy4Er7Ho
data_[Dy8Ho2Er14] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9448] _cell_length_b [5.7966] _cell_length_c [12.5664] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy4HoEr7] _chemical_formula_sum '[Dy8 Ho2 Er14]' _cell_volume [765.6303] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0604 0.5000 0.3228 1 Dy Dy1 4 0.1372 0.0000 0.7755 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Er Er3 4 0.1346 0.0000 0.5015 1 Er Er4 4 0.2121 0.5000 0.9241 1 Er Er5 4 0.2462 0.5000 0.6823 1 Er Er6 2 0.0000 0.5000 0.0000 1 ]
agm001456774
Al2BeHfTc
data_[Hf1Be1Al2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2332] _cell_length_b [4.2332] _cell_length_c [4.2948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfBeAl2Tc] _chemical_formula_sum '[Hf1 Be1 Al2 Tc1]' _cell_volume [76.9628] _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 Be Be1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Tc Tc3 1 0.0000 0.0000 0.5000 1 ]
agm004837714
As4Er2PrSc
data_[Pr1Er2Sc1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0888] _cell_length_b [4.1037] _cell_length_c [7.1007] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrEr2ScAs4] _chemical_formula_sum '[Pr1 Er2 Sc1 As4]' _cell_volume [194.7567] _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 1 0.5000 0.5000 0.0000 1 Er Er1 1 0.0000 0.5000 0.5000 1 Er Er2 1 0.5000 0.0000 0.5000 1 Sc Sc3 1 0.0000 0.0000 0.0000 1 As As4 2 0.2367 0.0000 0.7444 1 As As5 2 0.2376 0.5000 0.2469 1 ]
agm002852471
CdMgNb2
data_[Mg4Nb8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8163] _cell_length_b [7.8163] _cell_length_c [5.3588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MgNb2Cd] _chemical_formula_sum '[Mg4 Nb8 Cd4]' _cell_volume [327.3928] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Nb Nb1 8 0.2468 0.2500 0.1250 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm004443499
GaW
data_[Ga8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [9.1662] _cell_length_b [9.1662] _cell_length_c [3.3587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [GaW] _chemical_formula_sum '[Ga8 W8]' _cell_volume [282.1912] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0888 0.8108 0.0000 1 Ga Ga1 4 0.1150 0.3110 0.5000 1 W W2 4 0.1672 0.5947 0.5000 1 W W3 4 0.3115 0.4290 0.0000 1 ]
oqmd-2324707
FeGeZr2
data_[Zr8Fe4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4677] _cell_length_b [6.4677] _cell_length_c [6.4677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr2FeGe] _chemical_formula_sum '[Zr8 Fe4 Ge4]' _cell_volume [270.5460] _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 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
agm005960660
In4Pd2Pu
data_[Pu4In16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [18.5396] _cell_length_b [4.5737] _cell_length_c [7.2887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pu(In2Pd)2] _chemical_formula_sum '[Pu4 In16 Pd8]' _cell_volume [618.0401] _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 [ Pu Pu0 4 0.1402 0.7500 0.5341 1 In In1 4 0.0353 0.2500 0.3533 1 In In2 4 0.0704 0.7500 0.9962 1 In In3 4 0.1861 0.2500 0.8328 1 In In4 4 0.1916 0.2500 0.2452 1 Pd Pd5 4 0.0404 0.2500 0.7468 1 Pd Pd6 4 0.2182 0.7500 0.0426 1 ]
agm001200649
BiCd2Tm
data_[Tm1Cd2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4773] _cell_length_b [4.4773] _cell_length_c [5.0912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmCd2Bi] _chemical_formula_sum '[Tm1 Cd2 Bi1]' _cell_volume [102.0586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]
agm004996516
BeCaN2Sc
data_[Ca2Sc2Be2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pccm] _cell_length_a [4.8351] _cell_length_b [5.1005] _cell_length_c [6.1278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [49] _chemical_formula_structural [CaScBeN2] _chemical_formula_sum '[Ca2 Sc2 Be2 N4]' _cell_volume [151.1211] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2500 1 Sc Sc1 2 0.5000 0.0000 0.2500 1 Be Be2 2 0.0000 0.0000 0.0000 1 N N3 4 0.2496 0.1933 0.0000 1 ]
agm002705109
CoLa2N
data_[La8Co4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6851] _cell_length_b [6.6851] _cell_length_c [6.6851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2CoN] _chemical_formula_sum '[La8 Co4 N4]' _cell_volume [298.7611] _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 Co Co1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm2000105665
CuLi3Te2
data_[Li6Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.7293] _cell_length_b [20.6862] _cell_length_c [8.1139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Li3CuTe2] _chemical_formula_sum '[Li6 Cu2 Te4]' _cell_volume [793.7906] _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 0.0701 0.6796 1 Li Li1 2 0.0000 0.1079 0.3078 1 Li Li2 2 0.0000 0.8628 0.3357 1 Cu Cu3 2 0.0000 0.0193 0.0025 1 Te Te4 2 0.0000 0.1375 0.9850 1 Te Te5 2 0.0000 0.9010 0.0012 1 ]
agm004760375
CMgPb2Tm3
data_[Tm6Mg2Pb4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4506] _cell_length_b [4.7803] _cell_length_c [15.9309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm3MgPb2C] _chemical_formula_sum '[Tm6 Mg2 Pb4 C2]' _cell_volume [338.9397] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.1531 1 Tm Tm1 2 0.0000 0.5000 0.0000 1 Mg Mg2 2 0.0000 0.5000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.3544 1 C C4 2 0.0000 0.0000 0.0000 1 ]
agm004057364
CdSr2Tc
data_[Sr4Cd2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7056] _cell_length_b [4.5873] _cell_length_c [11.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sr2CdTc] _chemical_formula_sum '[Sr4 Cd2 Tc2]' _cell_volume [255.9688] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0177 1 Sr Sr1 2 0.5000 0.0000 0.7316 1 Cd Cd2 2 0.5000 0.0000 0.4355 1 Tc Tc3 2 0.0000 0.0000 0.3166 1 ]
agm004753410
As2Ni2NpTh
data_[Th1Np1Ni2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Np 1.3600 1.7500 1.0000 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0756] _cell_length_b [4.0756] _cell_length_c [8.0090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ThNp(NiAs)2] _chemical_formula_sum '[Th1 Np1 Ni2 As2]' _cell_volume [115.2081] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.0000 1 Np Np1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.7638 1 As As3 2 0.3333 0.6667 0.2677 1 ]
agm004809873
Er2Hg4HoSm
data_[Sm3Ho3Er6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2617] _cell_length_b [5.2617] _cell_length_c [25.8413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmHo(ErHg2)2] _chemical_formula_sum '[Sm3 Ho3 Er6 Hg12]' _cell_volume [619.5733] _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 0.0000 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Er Er2 6 0.0000 0.0000 0.2494 1 Hg Hg3 6 0.0000 0.0000 0.1262 1 Hg Hg4 6 0.0000 0.0000 0.3765 1 ]
agm003874600
AsInSc2
data_[Sc4In2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [6.2810] _cell_length_b [7.8538] _cell_length_c [3.4582] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8207] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2InAs] _chemical_formula_sum '[Sc4 In2 As2]' _cell_volume [169.7097] _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 [ Sc Sc0 4 0.2500 0.2500 0.0000 1 In In1 2 0.0000 0.5000 0.5000 1 As As2 2 0.0000 0.0000 0.5000 1 ]
oqmd-4451277
PtSn2
data_[Sn16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.5336] _cell_length_b [11.5336] _cell_length_c [11.5336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sn2Pt] _chemical_formula_sum '[Sn16 Pt8]' _cell_volume [1534.2520] _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 [ Sn Sn0 16 0.1250 0.1250 0.1250 1 Pt Pt1 8 0.0000 0.0000 0.0000 1 ]
agm005823981
InMg3Ni2
data_[Mg6In2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4260] _cell_length_b [12.9612] _cell_length_c [3.5119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg3InNi2] _chemical_formula_sum '[Mg6 In2 Ni4]' _cell_volume [201.4650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.3177 0.0000 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 In In2 2 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.1588 0.5000 1 ]
agm002865543
INa2Se
data_[Na8Se4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.3206] _cell_length_b [8.3206] _cell_length_c [6.6998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2SeI] _chemical_formula_sum '[Na8 Se4 I4]' _cell_volume [463.8460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2120 0.7500 0.6250 1 Se Se1 4 0.0000 0.0000 0.5000 1 I I2 4 0.0000 0.0000 0.0000 1 ]
agm004217478
FeIr2W
data_[Fe2Ir4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4637] _cell_length_b [7.6112] _cell_length_c [2.7505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [FeIr2W] _chemical_formula_sum '[Fe2 Ir4 W2]' _cell_volume [114.3802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.5000 0.5000 1 ]
agm004407257
Hg2MnW
data_[Mn2Hg4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6454] _cell_length_b [2.9301] _cell_length_c [5.2354] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnHg2W] _chemical_formula_sum '[Mn2 Hg4 W2]' _cell_volume [145.4215] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2471 0.5000 0.7477 1 W W2 2 0.0000 0.5000 0.0000 1 ]
agm001500197
AlMnSSc2
data_[Sc2Mn1Al1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7961] _cell_length_b [4.7961] _cell_length_c [4.3286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2MnAlS] _chemical_formula_sum '[Sc2 Mn1 Al1 S1]' _cell_volume [99.5686] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
agm002855799
AgMnNi2
data_[Mn4Ni8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6776] _cell_length_b [6.6776] _cell_length_c [5.1830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnNi2Ag] _chemical_formula_sum '[Mn4 Ni8 Ag4]' _cell_volume [231.1094] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Ni Ni1 8 0.2272 0.2500 0.6250 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
agm003494807
CHf6P2
data_[Hf12P4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7973] _cell_length_b [6.5576] _cell_length_c [10.0792] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5712] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Hf6P2C] _chemical_formula_sum '[Hf12 P4 C2]' _cell_volume [319.2649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.1097 0.6765 0.9485 1 Hf Hf1 4 0.2974 0.1883 0.9461 1 Hf Hf2 4 0.3972 0.5256 0.7503 1 P P3 4 0.1822 0.6219 0.2449 1 C C4 2 0.5000 0.0000 0.5000 1 ]
agm003669493
Al4Dy7Th
data_[Dy14Th2Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8343] _cell_length_b [5.5962] _cell_length_c [10.3156] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3317] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy7ThAl4] _chemical_formula_sum '[Dy14 Th2 Al8]' _cell_volume [659.4928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0660 0.0000 0.3899 1 Dy Dy1 4 0.2062 0.5000 0.6502 1 Dy Dy2 4 0.2108 0.0000 0.8809 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Th Th4 2 0.0000 0.0000 0.0000 1 Al Al5 4 0.0521 0.5000 0.7582 1 Al Al6 4 0.1778 0.5000 0.3332 1 ]
agm005515114
CaPt2
data_[Ca8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7676] _cell_length_b [5.7751] _cell_length_c [8.3449] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5667] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaPt2] _chemical_formula_sum '[Ca8 Pt16]' _cell_volume [470.2495] _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 [ Ca Ca0 4 0.1683 0.0000 0.0902 1 Ca Ca1 4 0.2500 0.2500 0.5000 1 Pt Pt2 8 0.0759 0.2478 0.7751 1 Pt Pt3 4 0.1666 0.5000 0.2091 1 Pt Pt4 2 0.0000 0.0000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.5000 1 ]
oqmd-3679431
BeMoNO
data_[Be2Mo2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [2.8959] _cell_length_b [5.9095] _cell_length_c [4.2563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [BeMoNO] _chemical_formula_sum '[Be2 Mo2 N2 O2]' _cell_volume [72.8407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.5000 0.3565 0.0010 1 Mo Mo1 2 0.0000 0.1369 0.4432 1 N N2 2 0.0000 0.2115 0.9267 1 O O3 2 0.5000 0.3880 0.3831 1 ]
oqmd-5540657
B6Fe2Sm
data_[Sm2Fe4B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1610] _cell_length_b [6.2244] _cell_length_c [8.2154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm(FeB3)2] _chemical_formula_sum '[Sm2 Fe4 B12]' _cell_volume [161.6390] _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 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.1554 1 B B2 8 0.0000 0.2349 0.3029 1 B B3 4 0.0000 0.1394 0.5000 1 ]
agm003052657
CSbY3
data_[Y12Sb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.4907] _cell_length_b [6.3778] _cell_length_c [11.6465] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Y3SbC] _chemical_formula_sum '[Y12 Sb4 C4]' _cell_volume [479.1436] _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 0.2704 0.2544 0.7152 1 Y Y1 4 0.4147 0.2478 0.4551 1 Y Y2 2 0.0738 0.5000 0.9775 1 Y Y3 2 0.1135 0.0000 0.1921 1 Sb Sb4 2 0.0637 0.0000 0.9279 1 Sb Sb5 2 0.1273 0.5000 0.2510 1 C C6 2 0.0122 0.0000 0.6164 1 C C7 2 0.1865 0.0000 0.5492 1 ]
agm001008819
GdHPt
data_[Gd4H4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7684] _cell_length_b [12.9423] _cell_length_c [4.3409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [GdHPt] _chemical_formula_sum '[Gd4 H4 Pt4]' _cell_volume [211.7143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.1182 0.7500 1 H H1 4 0.0000 0.2979 0.7500 1 Pt Pt2 4 0.0000 0.4276 0.7500 1 ]
agm005545992
AuZn5
data_[Zn10Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.7968] _cell_length_b [7.9580] _cell_length_c [6.5815] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8911] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Zn5Au] _chemical_formula_sum '[Zn10 Au2]' _cell_volume [195.8993] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2342 0.5858 0.8731 1 Zn Zn1 4 0.2865 0.5824 0.3610 1 Zn Zn2 2 0.2841 0.2500 0.3563 1 Au Au3 2 0.2448 0.2500 0.8719 1 ]
agm002940239
Ag2CsPd2
data_[Cs2Ag4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6276] _cell_length_b [4.6276] _cell_length_c [11.6654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs(AgPd)2] _chemical_formula_sum '[Cs2 Ag4 Pd4]' _cell_volume [249.8057] _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 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.3759 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
agm003944413
MgRu2Se
data_[Mg4Ru8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3136] _cell_length_b [6.3136] _cell_length_c [6.3136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgRu2Se] _chemical_formula_sum '[Mg4 Ru8 Se4]' _cell_volume [251.6744] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
agm003933105
Mg2PbRh
data_[Mg6Rh3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2222] _cell_length_b [3.2222] _cell_length_c [28.2424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg2RhPb] _chemical_formula_sum '[Mg6 Rh3 Pb3]' _cell_volume [253.9502] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 6 0.0000 0.0000 0.2332 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]
agm003759488
Pd5SnU
data_[U4Sn4Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.7163] _cell_length_b [9.0384] _cell_length_c [8.9011] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9068] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [USnPd5] _chemical_formula_sum '[U4 Sn4 Pd20]' _cell_volume [519.6467] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.3770 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1234 0.3735 0.9853 1 Pd Pd3 8 0.2216 0.1147 0.2998 1 Pd Pd4 4 0.0000 0.1655 0.7500 1 ]
agm001659621
BeHRuTi2
data_[Ti2Be1H1Ru1] 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 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1991] _cell_length_b [4.1991] _cell_length_c [3.2230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2BeHRu] _chemical_formula_sum '[Ti2 Be1 H1 Ru1]' _cell_volume [56.8290] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
agm001200806
CdDy2Eu
data_[Eu1Dy2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9551] _cell_length_b [4.9551] _cell_length_c [4.8509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuDy2Cd] _chemical_formula_sum '[Eu1 Dy2 Cd1]' _cell_volume [119.1039] _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 [ Eu Eu0 1 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 ]
oqmd-4145003
GeTh
data_[Th1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0677] _cell_length_b [4.0677] _cell_length_c [3.8237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ThGe] _chemical_formula_sum '[Th1 Ge1]' _cell_volume [54.7913] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.3333 0.6667 0.0000 1 Ge Ge1 1 0.6667 0.3333 0.5000 1 ]
agm002672380
CuF2Zn
data_[Zn4Cu4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7179] _cell_length_b [5.7179] _cell_length_c [5.7179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnCuF2] _chemical_formula_sum '[Zn4 Cu4 F8]' _cell_volume [186.9451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
agm001670252
AgAu2BePb
data_[Be1Ag1Pb1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5971] _cell_length_b [4.5971] _cell_length_c [4.6872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAgPbAu2] _chemical_formula_sum '[Be1 Ag1 Pb1 Au2]' _cell_volume [99.0538] _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 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
agm004845380
LaP4Th2Tm
data_[La1Tm1Th2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1303] _cell_length_b [4.1380] _cell_length_c [7.1657] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6073] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaTm(ThP2)2] _chemical_formula_sum '[La1 Tm1 Th2 P4]' _cell_volume [199.1666] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.5000 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 Th Th2 1 0.5000 0.0000 0.5000 1 Th Th3 1 0.5000 0.5000 0.0000 1 P P4 2 0.2462 0.5000 0.2413 1 P P5 2 0.2524 0.0000 0.7583 1 ]
agm004196651
Mo2NiPb
data_[Ni1Mo2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9163] _cell_length_b [4.1650] _cell_length_c [5.7657] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NiMo2Pb] _chemical_formula_sum '[Ni1 Mo2 Pb1]' _cell_volume [68.5821] _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 [ Ni Ni0 1 0.3588 0.0000 0.4638 1 Mo Mo1 1 0.7714 0.5000 0.2616 1 Mo Mo2 1 0.9838 0.0000 0.0319 1 Pb Pb3 1 0.3860 0.5000 0.7427 1 ]
agm003413483
Ca3LiSr2
data_[Sr2Li1Ca3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9208] _cell_length_b [6.2196] _cell_length_c [10.8304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr2LiCa3] _chemical_formula_sum '[Sr2 Li1 Ca3]' _cell_volume [264.1114] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.4958 1 Sr Sr1 1 0.0000 0.5000 0.0067 1 Li Li2 1 0.5000 0.5000 0.3325 1 Ca Ca3 1 0.5000 0.0000 0.1752 1 Ca Ca4 1 0.5000 0.0000 0.8346 1 Ca Ca5 1 0.5000 0.5000 0.6552 1 ]
agm002348625
Ge3NbNi
data_[Nb2Ni2Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8082] _cell_length_b [3.8045] _cell_length_c [11.3700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NbNiGe3] _chemical_formula_sum '[Nb2 Ni2 Ge6]' _cell_volume [164.7328] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.4798 1 Ni Ni1 2 0.0000 0.0000 0.7863 1 Ge Ge2 2 0.0000 0.0000 0.1654 1 Ge Ge3 2 0.5000 0.0000 0.6551 1 Ge Ge4 2 0.5000 0.0000 0.9111 1 ]
agm006113584
Al4GaY5
data_[Y5Al4Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5948] _cell_length_b [3.5948] _cell_length_c [18.0992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y5Al4Ga] _chemical_formula_sum '[Y5 Al4 Ga1]' _cell_volume [233.8866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.5000 0.5000 0.0985 1 Y Y1 2 0.5000 0.5000 0.2999 1 Y Y2 1 0.5000 0.5000 0.5000 1 Al Al3 2 0.0000 0.0000 0.1996 1 Al Al4 2 0.0000 0.0000 0.3998 1 Ga Ga5 1 0.0000 0.0000 0.0000 1 ]
oqmd-9362089
CaEuSe4
data_[Ca2Eu2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7309] _cell_length_b [5.5632] _cell_length_c [7.6895] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5147] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaEuSe4] _chemical_formula_sum '[Ca2 Eu2 Se8]' _cell_volume [330.5985] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Eu Eu1 2 0.0000 0.0000 0.5000 1 Se Se2 4 0.1223 0.5000 0.6285 1 Se Se3 4 0.1281 0.0000 0.1200 1 ]
agm001229502
OsTlTm2
data_[Tm2Tl1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9583] _cell_length_b [4.9583] _cell_length_c [3.5948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm2TlOs] _chemical_formula_sum '[Tm2 Tl1 Os1]' _cell_volume [88.3786] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 ]
agm005003033
BaGeIn2Mg
data_[Ba2Mg2In4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.8026] _cell_length_b [4.8160] _cell_length_c [12.2240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaMgIn2Ge] _chemical_formula_sum '[Ba2 Mg2 In4 Ge2]' _cell_volume [282.7325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.4371 1 Mg Mg1 2 0.0000 0.5000 0.1983 1 In In2 2 0.0000 0.0000 0.0549 1 In In3 2 0.0000 0.5000 0.6943 1 Ge Ge4 2 0.0000 0.0000 0.8275 1 ]
agm005119304
AuCsHg2
data_[Cs3Hg6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0519] _cell_length_b [5.0519] _cell_length_c [19.4134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsHg2Au] _chemical_formula_sum '[Cs3 Hg6 Au3]' _cell_volume [429.0758] _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 0.4917 1 Hg Hg1 3 0.0000 0.0000 0.0297 1 Hg Hg2 3 0.0000 0.0000 0.2916 1 Au Au3 3 0.0000 0.0000 0.6871 1 ]
agm001180005
Mn4PuZn
data_[Pu4Mn16Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9226] _cell_length_b [6.9226] _cell_length_c [6.9226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuMn4Zn] _chemical_formula_sum '[Pu4 Mn16 Zn4]' _cell_volume [331.7451] _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 [ Pu Pu0 4 0.2500 0.2500 0.7500 1 Mn Mn1 16 0.1259 0.1259 0.3741 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]