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agm003531364
Sb2Sm8Zn
data_[Sm16Zn2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3755] _cell_length_b [5.0353] _cell_length_c [6.9946] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1874] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8ZnSb2] _chemical_formula_sum '[Sm16 Zn2 Sb4]' _cell_volume [667.0239] _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 4 0.0152 0.0000 0.7754 1 Sm Sm1 4 0.0924 0.5000 0.4842 1 Sm Sm2 4 0.1561 0.5000 0.0164 1 Sm Sm3 4 0.2157 0.0000 0.3336 1 Zn Zn4 2 0.0000 0.5000 0.0000 1 Sb Sb5 4 0.1800 0.0000 0.7638 1 ]
agm004917433
AcC3N6Sm
data_[Ac3Sm3C9N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.9148] _cell_length_b [6.9148] _cell_length_c [15.3074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [AcSm(CN2)3] _chemical_formula_sum '[Ac3 Sm3 C9 N18]' _cell_volume [633.8660] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.5830 1 Sm Sm1 3 0.0000 0.0000 0.9420 1 C C2 9 0.0383 0.2927 0.7672 1 N N3 9 0.0005 0.4592 0.3609 1 N N4 9 0.0850 0.3681 0.5067 1 ]
agm003549903
GaGe4Nd3
data_[Nd6Ga2Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4776] _cell_length_b [6.0408] _cell_length_c [15.1476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd3GaGe4] _chemical_formula_sum '[Nd6 Ga2 Ge8]' _cell_volume [409.7164] _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 0.0000 0.0000 0.1860 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.5000 1 Ge Ge3 8 0.0000 0.2042 0.6260 1 ]
oqmd-9773198
AuLi4PtTl2
data_[Li4Tl2Pt1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6076] _cell_length_b [4.6076] _cell_length_c [6.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li4Tl2PtAu] _chemical_formula_sum '[Li4 Tl2 Pt1 Au1]' _cell_volume [138.4703] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7468 1 Li Li1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.5000 0.5000 0.0000 1 Tl Tl3 2 0.0000 0.5000 0.2606 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 Au Au5 1 0.0000 0.0000 0.0000 1 ]
agm004063622
AuCl2P
data_[P2Au2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1064] _cell_length_b [5.5619] _cell_length_c [10.5218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PAuCl2] _chemical_formula_sum '[P2 Au2 Cl4]' _cell_volume [181.7921] _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 [ P P0 2 0.0000 0.5000 0.5000 1 Au Au1 2 0.0000 0.5000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.3276 1 ]
agm001372957
DyLuThZn
data_[Dy4Lu4Th4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5473] _cell_length_b [7.5473] _cell_length_c [7.5473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyLuThZn] _chemical_formula_sum '[Dy4 Lu4 Th4 Zn4]' _cell_volume [429.9026] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.7500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Th Th2 4 0.2500 0.2500 0.2500 1 Zn Zn3 4 0.0000 0.0000 0.5000 1 ]
agm004939243
Ba2InNpS6
data_[Ba4Np2In2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1343] _cell_length_b [7.3472] _cell_length_c [12.4288] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7422] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba2NpInS6] _chemical_formula_sum '[Ba4 Np2 In2 S12]' _cell_volume [535.3403] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2676 0.0598 0.2518 1 Np Np1 2 0.0000 0.0000 0.5000 1 In In2 2 0.5000 0.0000 0.0000 1 S S3 4 0.1725 0.0102 0.7476 1 S S4 4 0.2401 0.7088 0.5389 1 S S5 4 0.3303 0.2026 0.5384 1 ]
agm006129785
AuNb5Pd4
data_[Nb5Pd4Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8289] _cell_length_b [2.8289] _cell_length_c [20.8866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nb5Pd4Au] _chemical_formula_sum '[Nb5 Pd4 Au1]' _cell_volume [167.1478] _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 [ Nb Nb0 2 0.5000 0.5000 0.1052 1 Nb Nb1 2 0.5000 0.5000 0.3023 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.2034 1 Pd Pd4 2 0.0000 0.0000 0.4011 1 Au Au5 1 0.0000 0.0000 0.0000 1 ]
agm003375999
Cd3Sm3Zn8
data_[Sm6Zn16Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5211] _cell_length_b [9.1412] _cell_length_c [13.6127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3Zn8Cd3] _chemical_formula_sum '[Sm6 Zn16 Cd6]' _cell_volume [562.5871] _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 4 0.0000 0.0000 0.2040 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Zn Zn2 8 0.0000 0.2709 0.3521 1 Zn Zn3 8 0.0000 0.3651 0.1656 1 Cd Cd4 4 0.0000 0.2057 0.0000 1 Cd Cd5 2 0.0000 0.5000 0.5000 1 ]
oqmd-8897677
AuCuN2V4
data_[V4Cu1Au1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9117] _cell_length_b [2.9117] _cell_length_c [12.8610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [V4CuAuN2] _chemical_formula_sum '[V4 Cu1 Au1 N2]' _cell_volume [94.4286] _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 0.3407 1 V V1 2 0.6667 0.3333 0.1775 1 Cu Cu2 1 0.6667 0.3333 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 N N4 2 0.3333 0.6667 0.2593 1 ]
agm002834767
CrHSe2
data_[Cr4H4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4132] _cell_length_b [5.4132] _cell_length_c [9.9566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrHSe2] _chemical_formula_sum '[Cr4 H4 Se8]' _cell_volume [291.7594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2160 0.2500 0.6250 1 ]
agm002271246
Ca2F8Sn
data_[Ca4Sn2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0196] _cell_length_b [3.7643] _cell_length_c [5.1133] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6913] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2SnF8] _chemical_formula_sum '[Ca4 Sn2 F16]' _cell_volume [279.6461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1708 0.0000 0.6590 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 F F2 4 0.0199 0.0000 0.7922 1 F F3 4 0.0886 0.5000 0.3780 1 F F4 4 0.1269 0.5000 0.9180 1 F F5 4 0.2338 0.0000 0.2894 1 ]
agm002352459
BaDyRu2
data_[Ba4Dy4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0788] _cell_length_b [7.0788] _cell_length_c [7.0788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaDyRu2] _chemical_formula_sum '[Ba4 Dy4 Ru8]' _cell_volume [354.7087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
agm004515912
Ac2CdPt3Sn4
data_[Ac2Cd1Sn4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6849] _cell_length_b [4.6849] _cell_length_c [11.2302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2CdSn4Pt3] _chemical_formula_sum '[Ac2 Cd1 Sn4 Pt3]' _cell_volume [246.4861] _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 0.0000 0.5000 0.7497 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.3605 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.1237 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
agm001158572
CaGd2Lu
data_[Ca1Gd2Lu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6386] _cell_length_b [3.6386] _cell_length_c [10.1761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaGd2Lu] _chemical_formula_sum '[Ca1 Gd2 Lu1]' _cell_volume [134.7262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Gd Gd1 2 0.0000 0.0000 0.2265 1 Lu Lu2 1 0.5000 0.5000 0.0000 1 ]
agm004659544
Er3Pr6Tb2Tm
data_[Tb4Pr12Er6Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2912] _cell_length_b [10.8953] _cell_length_c [11.8429] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1745] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Pr6Er3Tm] _chemical_formula_sum '[Tb4 Pr12 Er6 Tm2]' _cell_volume [798.9969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3333 0.0000 1 Pr Pr1 8 0.2499 0.3336 0.7494 1 Pr Pr2 4 0.2492 0.0000 0.7490 1 Er Er3 4 0.0000 0.1666 0.5000 1 Er Er4 2 0.0000 0.5000 0.5000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
agm001167265
Ga3Nd5Sm12
data_[Nd40Sm96Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.6140] _cell_length_b [17.6140] _cell_length_c [17.6140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Nd5(Sm4Ga)3] _chemical_formula_sum '[Nd40 Sm96 Ga24]' _cell_volume [5464.7797] _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 [ Nd Nd0 24 0.0000 0.2500 0.3750 1 Nd Nd1 16 0.0000 0.0000 0.0000 1 Sm Sm2 96 0.0143 0.0819 0.6573 1 Ga Ga3 24 0.0000 0.2500 0.1250 1 ]
oqmd-4265902
ErLuRb
data_[Rb4Er4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3015] _cell_length_b [8.3015] _cell_length_c [8.3015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbErLu] _chemical_formula_sum '[Rb4 Er4 Lu4]' _cell_volume [572.0929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.2500 0.2500 0.7500 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 ]
agm005637531
BeGa3Tm2
data_[Tm16Be8Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.2873] _cell_length_b [8.4361] _cell_length_c [14.5830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Tm2BeGa3] _chemical_formula_sum '[Tm16 Be8 Ga24]' _cell_volume [896.5047] _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 [ Tm Tm0 8 0.2463 0.0000 0.0000 1 Tm Tm1 8 0.2500 0.2500 0.2500 1 Be Be2 8 0.0000 0.0000 0.3331 1 Ga Ga3 16 0.0000 0.2392 0.4132 1 Ga Ga4 8 0.0000 0.0000 0.1735 1 ]
agm001615566
HIrLiPd2
data_[Li1H1Ir1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0538] _cell_length_b [4.0538] _cell_length_c [3.7275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHIrPd2] _chemical_formula_sum '[Li1 H1 Ir1 Pd2]' _cell_volume [61.2539] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Pd Pd1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
agm002011106
CoPaPm2
data_[Pm6Pa3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3800] _cell_length_b [3.3800] _cell_length_c [31.3406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2PaCo] _chemical_formula_sum '[Pm6 Pa3 Co3]' _cell_volume [310.0779] _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 [ Pm Pm0 6 0.0000 0.0000 0.1062 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 Co Co2 3 -0.0000 -0.0000 0.5000 1 ]
agm002871304
OTl2V
data_[Tl8V4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5941] _cell_length_b [7.5941] _cell_length_c [5.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tl2VO] _chemical_formula_sum '[Tl8 V4 O4]' _cell_volume [334.3942] _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 8 0.1873 0.2500 0.6250 1 V V1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
agm001739240
N2PdRbTe
data_[Rb1Te1Pd1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1686] _cell_length_b [4.1686] _cell_length_c [7.4119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTePdN2] _chemical_formula_sum '[Rb1 Te1 Pd1 N2]' _cell_volume [128.7992] _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 Te Te1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm002526134
BiHfMn3
data_[Hf1Mn3Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9168] _cell_length_b [4.9168] _cell_length_c [4.9168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfMn3Bi] _chemical_formula_sum '[Hf1 Mn3 Bi1]' _cell_volume [118.8602] _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 Mn Mn1 3 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 ]
agm003030510
Ba2TaZr2
data_[Ba4Zr4Ta2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2565] _cell_length_b [7.2565] _cell_length_c [6.2453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Zr2Ta] _chemical_formula_sum '[Ba4 Zr4 Ta2]' _cell_volume [328.8611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1745 0.6745 0.5000 1 Zr Zr1 4 0.1653 0.3347 0.0000 1 Ta Ta2 2 0.0000 0.0000 0.0000 1 ]
agm005553730
Cd2Sn3Sr2
data_[Sr8Cd8Sn12] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0707] _cell_length_b [21.5420] _cell_length_c [7.7579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sr2Cd2Sn3] _chemical_formula_sum '[Sr8 Cd8 Sn12]' _cell_volume [847.4171] _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 0.0459 0.2500 1 Sr Sr1 4 0.0000 0.1545 0.7500 1 Cd Cd2 8 0.0000 0.3076 0.5519 1 Sn Sn3 8 0.0000 0.4367 0.0637 1 Sn Sn4 4 0.0000 0.2180 0.2500 1 ]
agm004854895
CoIr2OsRu4
data_[Co1Ir2Os1Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0227] _cell_length_b [3.5646] _cell_length_c [6.3071] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2159] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CoIr2OsRu4] _chemical_formula_sum '[Co1 Ir2 Os1 Ru4]' _cell_volume [127.8597] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.5000 0.5000 0.0000 1 Ru Ru1 2 0.2602 0.0000 0.7530 1 Ru Ru2 2 0.2611 0.5000 0.2507 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 Ir Ir4 1 0.0000 0.5000 0.5000 1 Os Os5 1 0.5000 0.0000 0.5000 1 ]
agm005578122
Hg3Sc3Zr2
data_[Zr4Sc6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5918] _cell_length_b [4.8408] _cell_length_c [20.3977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zr2(ScHg)3] _chemical_formula_sum '[Zr4 Sc6 Hg6]' _cell_volume [354.6519] _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 [ Zr Zr0 4 0.0000 0.5000 0.2547 1 Sc Sc1 4 0.0000 0.0000 0.3764 1 Sc Sc2 2 0.0000 0.5000 0.5000 1 Hg Hg3 4 0.0000 0.0000 0.1249 1 Hg Hg4 2 0.0000 0.5000 0.0000 1 ]
agm002372372
Er3Fe3Ge2Re
data_[Er3Fe3Re1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7356] _cell_length_b [6.7356] _cell_length_c [4.0876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Er3Fe3ReGe2] _chemical_formula_sum '[Er3 Fe3 Re1 Ge2]' _cell_volume [160.6018] _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 [ Er Er0 3 0.0000 0.5693 0.0000 1 Fe Fe1 3 0.0000 0.2193 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
agm002918010
Ba2CoCr2
data_[Ba4Cr4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3337] _cell_length_b [3.3337] _cell_length_c [20.8588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Cr2Co] _chemical_formula_sum '[Ba4 Cr4 Co2]' _cell_volume [231.8146] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.4039 1 Cr Cr1 4 0.0000 0.5000 0.2500 1 Co Co2 2 0.0000 0.0000 0.0000 1 ]
agm002928143
KTe2Zn2
data_[K2Zn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1907] _cell_length_b [5.1907] _cell_length_c [10.4466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K(ZnTe)2] _chemical_formula_sum '[K2 Zn4 Te4]' _cell_volume [281.4647] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.3829 1 Te Te2 4 0.0000 0.5000 0.2500 1 ]
agm002730514
GeRe2S
data_[Re8Ge4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0775] _cell_length_b [6.0775] _cell_length_c [6.0775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re2GeS] _chemical_formula_sum '[Re8 Ge4 S4]' _cell_volume [224.4757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm004555950
Dy2LaPm2Tm2
data_[La2Pm4Dy4Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5204] _cell_length_b [5.9496] _cell_length_c [9.1475] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4831] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaPm2(DyTm)2] _chemical_formula_sum '[La2 Pm4 Dy4 Tm4]' _cell_volume [459.6645] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Pm Pm1 4 0.2131 0.0000 0.6597 1 Dy Dy2 4 0.0741 0.0000 0.2104 1 Tm Tm3 4 0.1426 0.5000 0.9280 1 ]
agm004467928
BFe
data_[Fe6B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.5910] _cell_length_b [8.8216] _cell_length_c [4.4967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [FeB] _chemical_formula_sum '[Fe6 B6]' _cell_volume [102.7805] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.2229 0.7321 1 Fe Fe1 2 0.0000 0.5000 0.9533 1 B B2 4 0.0000 0.0997 0.1383 1 B B3 2 0.0000 0.0000 0.8040 1 ]
agm001158231
CaHo2Zr
data_[Ca1Ho2Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4900] _cell_length_b [3.4900] _cell_length_c [10.1503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaHo2Zr] _chemical_formula_sum '[Ca1 Ho2 Zr1]' _cell_volume [123.6315] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ho Ho1 2 0.0000 0.0000 0.2146 1 Zr Zr2 1 0.5000 0.5000 0.0000 1 ]
agm001553770
HgMn2STa
data_[Ta1Mn2Hg1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7504] _cell_length_b [4.7504] _cell_length_c [4.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaMn2HgS] _chemical_formula_sum '[Ta1 Mn2 Hg1 S1]' _cell_volume [105.0075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
agm003590622
CaLi4Zn12
data_[Li8Ca2Zn24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.7134] _cell_length_b [8.7134] _cell_length_c [8.7134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Li4CaZn12] _chemical_formula_sum '[Li8 Ca2 Zn24]' _cell_volume [661.5520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Zn Zn2 24 0.0000 0.1492 0.3555 1 ]
agm001222378
DyPu2Sb
data_[Dy1Pu2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5505] _cell_length_b [4.5505] _cell_length_c [5.0588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyPu2Sb] _chemical_formula_sum '[Dy1 Pu2 Sb1]' _cell_volume [104.7530] _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 [ Dy Dy0 1 0.5000 0.5000 0.5000 1 Pu Pu1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
oqmd-6680704
Cl3GaGd2Pr
data_[Pr1Gd2Ga1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7321] _cell_length_b [5.7321] _cell_length_c [5.7607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrGd2GaCl3] _chemical_formula_sum '[Pr1 Gd2 Ga1 Cl3]' _cell_volume [189.2835] _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 0.0000 0.0000 0.5000 1 Gd Gd1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.5000 1 Cl Cl4 1 0.5000 0.5000 0.0000 1 ]
agm001843877
CaGdLu
data_[Ca2Gd2Lu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6553] _cell_length_b [3.6553] _cell_length_c [15.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaGdLu] _chemical_formula_sum '[Ca2 Gd2 Lu2]' _cell_volume [204.7730] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0031 1 Gd Gd1 2 0.0000 0.0000 0.3209 1 Lu Lu2 2 0.0000 0.0000 0.6760 1 ]
oqmd-6494609
NOPaPt
data_[Pa2Pt2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.7348] _cell_length_b [3.8451] _cell_length_c [7.1575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PaPtNO] _chemical_formula_sum '[Pa2 Pt2 N2 O2]' _cell_volume [130.3087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.2500 0.0000 0.2307 1 Pt Pt1 2 0.2500 0.5000 0.8948 1 N N2 2 0.2500 0.0000 0.8171 1 O O3 2 0.2500 0.5000 0.3772 1 ]
agm003131739
CdOY3
data_[Y24Cd8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.4759] _cell_length_b [11.1782] _cell_length_c [6.5610] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y3CdO] _chemical_formula_sum '[Y24 Cd8 O8]' _cell_volume [1047.3423] _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 [ Y Y0 8 0.1164 0.4152 0.1256 1 Y Y1 8 0.1507 0.2576 0.6301 1 Y Y2 8 0.1756 0.0597 0.1039 1 Cd Cd3 4 0.0000 0.0868 0.7500 1 Cd Cd4 4 0.0000 0.1846 0.2500 1 O O5 8 0.1673 0.4232 0.8201 1 ]
mp-2223049
MgMoS2Se4W2
data_[Mg1Mo1W2Se4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.2701] _cell_length_b [3.2701] _cell_length_c [30.2379] _cell_angle_alpha [90.0000] _cell_angle_beta [89.9999] _cell_angle_gamma [119.9995] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgMoW2(Se2S)2] _chemical_formula_sum '[Mg1 Mo1 W2 Se4 S2]' _cell_volume [280.0362] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.6376 0.2377 0.1490 1 Mo Mo1 1 0.3333 0.6667 0.8844 1 W W2 1 0.3333 0.6667 0.4216 1 W W3 1 0.6667 0.3333 0.6530 1 Se Se4 1 0.6666 0.3334 0.3653 1 Se Se5 1 0.6666 0.3334 0.4779 1 Se Se6 1 0.6666 0.3334 0.9404 1 Se Se7 1 0.6666 0.3334 0.8284 1 S S8 1 0.3334 0.6666 0.7041 1 S S9 1 0.3334 0.6666 0.6020 1 ]
agm005480915
Au5Mn
data_[Mn4Au20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7266] _cell_length_b [7.7266] _cell_length_c [7.7266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnAu5] _chemical_formula_sum '[Mn4 Au20]' _cell_volume [461.2844] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Au Au1 16 0.1250 0.1250 0.6250 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
agm004714050
Ac3AlK4O8
data_[K8Ac6Al2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3894] _cell_length_b [7.1947] _cell_length_c [7.4686] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2994] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K4Ac3AlO8] _chemical_formula_sum '[K8 Ac6 Al2 O16]' _cell_volume [621.1894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.0000 1 K K1 2 0.0000 0.0000 0.0000 1 K K2 2 0.0000 0.5000 0.0000 1 Ac Ac3 4 0.2500 0.2500 0.5000 1 Ac Ac4 2 0.0000 0.5000 0.5000 1 Al Al5 2 0.0000 0.0000 0.5000 1 O O6 8 0.0271 0.1919 0.3509 1 O O7 4 0.2156 0.5000 0.6973 1 O O8 4 0.2160 0.5000 0.2513 1 ]
agm005855873
MoN4Np2
data_[Np6Mo3N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5114] _cell_length_b [3.5114] _cell_length_c [23.6800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Np2MoN4] _chemical_formula_sum '[Np6 Mo3 N12]' _cell_volume [252.8555] _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 [ Np Np0 6 0.0000 0.0000 0.2324 1 Mo Mo1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1334 1 N N3 6 0.0000 0.0000 0.3799 1 ]
agm005742079
Br5SrTl
data_[Sr4Tl4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4849] _cell_length_b [10.8996] _cell_length_c [11.2279] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9523] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SrTlBr5] _chemical_formula_sum '[Sr4 Tl4 Br20]' _cell_volume [1241.5461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.4035 0.7500 1 Br Br2 8 0.0218 0.2849 0.9635 1 Br Br3 8 0.1987 0.4397 0.3372 1 Br Br4 4 0.0000 0.0857 0.2500 1 ]
agm005491481
Al2NiZr5
data_[Zr10Al4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0379] _cell_length_b [9.8725] _cell_length_c [10.8283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zr5Al2Ni] _chemical_formula_sum '[Zr10 Al4 Ni2]' _cell_volume [324.7602] _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 [ Zr Zr0 8 0.0000 0.2230 0.3648 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Al Al2 4 0.0000 0.5000 0.2888 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 ]
oqmd-5602536
Hf3NSn
data_[Hf12Sn4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3479] _cell_length_b [11.9496] _cell_length_c [8.8849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Hf3SnN] _chemical_formula_sum '[Hf12 Sn4 N4]' _cell_volume [355.4515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0000 0.3783 0.5439 1 Hf Hf1 4 0.0000 0.0388 0.7500 1 Sn Sn2 4 0.0000 0.2573 0.2500 1 N N3 4 0.0000 0.0000 0.0000 1 ]
agm001141321
AuLaTb2
data_[La1Tb2Au1] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6607] _cell_length_b [3.6607] _cell_length_c [8.6596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTb2Au] _chemical_formula_sum '[La1 Tb2 Au1]' _cell_volume [116.0457] _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 0.1993 1 La La1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.5000 0.5000 0.0000 1 ]
agm003546441
CdPd3Sr3
data_[Sr6Cd2Pd6] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.2332] _cell_length_b [9.2332] _cell_length_c [6.0860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Sr3CdPd3] _chemical_formula_sum '[Sr6 Cd2 Pd6]' _cell_volume [449.3307] _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 6 0.0552 0.3602 0.7500 1 Cd Cd1 2 0.3333 0.6667 0.2500 1 Pd Pd2 6 0.0506 0.3635 0.2500 1 ]
agm001283761
HgPu3
data_[Pu6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2383] _cell_length_b [4.9797] _cell_length_c [9.8330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pu3Hg] _chemical_formula_sum '[Pu6 Hg2]' _cell_volume [207.5298] _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 4 0.0000 0.5000 0.2437 1 Pu Pu1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]
agm001005829
MoOSi
data_[Si4Mo4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [14.2380] _cell_length_b [2.7159] _cell_length_c [4.7239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SiMoO] _chemical_formula_sum '[Si4 Mo4 O4]' _cell_volume [182.6685] _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 [ Si Si0 2 0.0000 0.0000 0.5345 1 Si Si1 2 0.5000 0.0000 0.3549 1 Mo Mo2 4 0.3493 0.0000 0.6882 1 O O3 4 0.0768 0.0000 0.2004 1 ]
agm002646744
Be2HgSi
data_[Be8Si4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0887] _cell_length_b [6.0887] _cell_length_c [6.0887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2SiHg] _chemical_formula_sum '[Be8 Si4 Hg4]' _cell_volume [225.7175] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 ]
agm006119490
Cu6HgPd12
data_[Cu18Hg3Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.0045] _cell_length_b [12.0045] _cell_length_c [6.7351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cu6HgPd12] _chemical_formula_sum '[Cu18 Hg3 Pd36]' _cell_volume [840.5580] _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 [ Cu Cu0 18 0.0334 0.2799 0.3293 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 Pd Pd2 18 0.0123 0.1429 0.6606 1 Pd Pd3 18 0.0640 0.5593 0.6715 1 ]
agm005531477
Ac5Tl2
data_[Ac20Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1552] _cell_length_b [42.3208] _cell_length_c [5.1855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ac5Tl2] _chemical_formula_sum '[Ac20 Tl8]' _cell_volume [1131.3425] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0336 0.2500 1 Ac Ac1 4 0.0000 0.1733 0.7500 1 Ac Ac2 4 0.0000 0.2555 0.2500 1 Ac Ac3 4 0.0000 0.3872 0.7500 1 Ac Ac4 4 0.0000 0.4591 0.2500 1 Tl Tl5 4 0.0000 0.0947 0.7500 1 Tl Tl6 4 0.0000 0.3079 0.7500 1 ]
agm003902790
CrCuSr2
data_[Sr8Cr4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5747] _cell_length_b [7.5747] _cell_length_c [7.5747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2CrCu] _chemical_formula_sum '[Sr8 Cr4 Cu4]' _cell_volume [434.6150] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 Cu Cu3 4 0.2500 0.2500 0.7500 1 ]
agm003365730
Cu5Na2P4
data_[Na8Cu20P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.3682] _cell_length_b [11.4382] _cell_length_c [12.4557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Na2Cu5P4] _chemical_formula_sum '[Na8 Cu20 P16]' _cell_volume [764.8043] _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 [ Na Na0 8 0.0000 0.1579 0.0000 1 Cu Cu1 8 0.2500 0.0000 0.2500 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 Cu Cu3 4 0.0000 0.0000 0.5000 1 P P4 16 0.0000 0.1256 0.3542 1 ]
agm001515784
BeIrLa2Sr
data_[Sr1La2Be1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2303] _cell_length_b [5.2303] _cell_length_c [5.4271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLa2BeIr] _chemical_formula_sum '[Sr1 La2 Be1 Ir1]' _cell_volume [148.4661] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]
agm006131099
Ac5GeP4
data_[Ac10Ge2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.0260] _cell_length_b [10.0260] _cell_length_c [6.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac5GeP4] _chemical_formula_sum '[Ac10 Ge2 P8]' _cell_volume [633.5271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1046 0.6928 0.0000 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 P P3 8 0.1002 0.6993 0.5000 1 ]
agm001290131
EuGeHgIn
data_[Eu4In4Hg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4089] _cell_length_b [7.4089] _cell_length_c [7.4089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuInHgGe] _chemical_formula_sum '[Eu4 In4 Hg4 Ge4]' _cell_volume [406.6814] _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 [ Eu Eu0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm005156477
Rb2SbSe5Zr
data_[Rb8Zr4Sb4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3387] _cell_length_b [20.0449] _cell_length_c [14.4284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2ZrSbSe5] _chemical_formula_sum '[Rb8 Zr4 Sb4 Se20]' _cell_volume [1254.8080] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1260 0.6801 1 Rb Rb1 4 0.0000 0.1307 0.3192 1 Zr Zr2 4 0.0000 0.2101 0.0335 1 Sb Sb3 4 0.0000 0.4389 0.4319 1 Se Se4 4 0.0000 0.0580 0.0390 1 Se Se5 4 0.0000 0.3009 0.6453 1 Se Se6 4 0.0000 0.3115 0.3964 1 Se Se7 4 0.0000 0.3311 0.0005 1 Se Se8 4 0.0000 0.4959 0.2781 1 ]
agm002397293
AlInRu3
data_[Al1In1Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8260] _cell_length_b [4.8260] _cell_length_c [4.8260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlInRu3] _chemical_formula_sum '[Al1 In1 Ru3]' _cell_volume [112.4022] _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 [ Al Al0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Ru Ru2 3 0.0000 0.0000 0.5000 1 ]
agm004640702
Bi2PuRb3S6
data_[Rb6Pu2Bi4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2737] _cell_length_b [12.6000] _cell_length_c [8.0473] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5225] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Pu(BiS3)2] _chemical_formula_sum '[Rb6 Pu2 Bi4 S12]' _cell_volume [703.3071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1693 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Pu Pu2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.3337 0.0000 1 S S4 8 0.2298 0.1643 0.1969 1 S S5 4 0.2373 0.5000 0.1978 1 ]
agm004859675
BaCaLa2Se4
data_[Ba1Ca1La2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5954] _cell_length_b [4.3607] _cell_length_c [7.6629] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaCa(LaSe2)2] _chemical_formula_sum '[Ba1 Ca1 La2 Se4]' _cell_volume [239.8753] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 La La2 1 0.0000 0.5000 0.5000 1 La La3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2332 0.0000 0.7377 1 Se Se5 2 0.2377 0.5000 0.2517 1 ]
agm004326599
InMnW2
data_[Mn2In2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2637] _cell_length_b [4.5688] _cell_length_c [8.8288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [MnInW2] _chemical_formula_sum '[Mn2 In2 W4]' _cell_volume [131.6492] _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 0.5000 0.2348 1 In In1 2 0.0000 0.0000 0.4876 1 W W2 2 0.0000 0.0000 0.0129 1 W W3 2 0.0000 0.5000 0.7647 1 ]
oqmd-9805459
NO3Tl
data_[Tl9N9O27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [10.1336] _cell_length_b [10.1336] _cell_length_c [7.1962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [144] _chemical_formula_structural [TlNO3] _chemical_formula_sum '[Tl9 N9 O27]' _cell_volume [639.9744] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0953 0.2162 0.9540 1 Tl Tl1 3 0.1112 0.5516 0.2899 1 Tl Tl2 3 0.4491 0.2334 0.3172 1 N N3 3 0.0988 0.8925 0.0978 1 N N4 3 0.1267 0.5924 0.7669 1 N N5 3 0.4580 0.2242 0.8419 1 O O6 3 0.0112 0.2438 0.3816 1 O O7 3 0.0633 0.4525 0.7352 1 O O8 3 0.0718 0.8077 0.2373 1 O O9 3 0.0926 0.6462 0.9069 1 O O10 3 0.1191 0.1055 0.3361 1 O O11 3 0.2295 0.6866 0.6559 1 O O12 3 0.4059 0.3111 0.8769 1 O O13 3 0.4159 0.1369 0.7023 1 O O14 3 0.5581 0.2236 0.9503 1 ]
agm004993639
AuCsO2Sr
data_[Cs4Sr4Au4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.3328] _cell_length_b [13.6460] _cell_length_c [5.2507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [CsSrAuO2] _chemical_formula_sum '[Cs4 Sr4 Au4 O8]' _cell_volume [525.4076] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2500 0.7828 1 Sr Sr1 4 0.2500 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.0960 0.3000 1 ]
oqmd-8545510
C2NiV3
data_[V6Ni2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9151] _cell_length_b [2.9151] _cell_length_c [16.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [V3NiC2] _chemical_formula_sum '[V6 Ni2 C4]' _cell_volume [124.5816] _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 [ V V0 4 0.3333 0.6667 0.6352 1 V V1 2 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.2500 1 C C3 4 0.3333 0.6667 0.0733 1 ]
agm003722101
CdSr3Tl
data_[Sr6Tl2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [9.3723] _cell_length_b [4.2525] _cell_length_c [10.9582] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0249] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Sr3TlCd] _chemical_formula_sum '[Sr6 Tl2 Cd2]' _cell_volume [401.9505] _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 1 0.0570 0.0000 0.6760 1 Sr Sr1 1 0.1691 0.0000 0.0630 1 Sr Sr2 1 0.1954 0.5000 0.4178 1 Sr Sr3 1 0.5934 0.0000 0.4839 1 Sr Sr4 1 0.6924 0.0000 0.1330 1 Sr Sr5 1 0.7564 0.5000 0.8296 1 Tl Tl6 1 0.4399 0.0000 0.7253 1 Tl Tl7 1 0.4561 0.5000 0.2276 1 Cd Cd8 1 0.3504 0.5000 0.9049 1 Cd Cd9 1 0.8332 0.5000 0.4158 1 ]
agm003774329
CdPt6Sb
data_[Cd1Sb1Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0529] _cell_length_b [4.0529] _cell_length_c [8.1253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdSbPt6] _chemical_formula_sum '[Cd1 Sb1 Pt6]' _cell_volume [133.4682] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.5000 0.2505 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm001971365
Ce2LuOs
data_[Ce6Lu3Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Lu 1.2700 1.7500 1.0010 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7125] _cell_length_b [3.7125] _cell_length_c [30.1174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2LuOs] _chemical_formula_sum '[Ce6 Lu3 Os3]' _cell_volume [359.4879] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.1096 1 Lu Lu1 3 0.0000 0.0000 0.0000 1 Os Os2 3 -0.0000 -0.0000 0.5000 1 ]
agm002749320
LaSn2V
data_[La4V4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3646] _cell_length_b [7.3646] _cell_length_c [7.3646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaVSn2] _chemical_formula_sum '[La4 V4 Sn8]' _cell_volume [399.4343] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 V V1 4 0.0000 0.0000 0.0000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
agm005182599
AgAuLiY
data_[Li3Y3Ag3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6297] _cell_length_b [4.6297] _cell_length_c [13.3696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiYAgAu] _chemical_formula_sum '[Li3 Y3 Ag3 Au3]' _cell_volume [248.1787] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.7456 1 Y Y1 3 0.0000 0.0000 0.2514 1 Ag Ag2 3 0.0000 0.0000 0.4754 1 Au Au3 3 0.0000 0.0000 0.0265 1 ]
agm002334703
CuNp2
data_[Np4Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3851] _cell_length_b [4.2267] _cell_length_c [5.4584] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5774] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Np2Cu] _chemical_formula_sum '[Np4 Cu2]' _cell_volume [112.0659] _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 4 0.1389 0.5000 0.3799 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 ]
agm006117109
Ga6I12Np
data_[Np3Ga18I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.3844] _cell_length_b [11.3844] _cell_length_c [22.0978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Np(GaI2)6] _chemical_formula_sum '[Np3 Ga18 I36]' _cell_volume [2480.2742] _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 [ Np Np0 3 0.0000 0.0000 0.0000 1 Ga Ga1 18 0.0209 0.8527 0.2939 1 I I2 18 0.0449 0.8155 0.9186 1 I I3 18 0.0719 0.5915 0.0812 1 ]
agm001321291
AcPbRhY
data_[Ac4Y4Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6346] _cell_length_b [7.6346] _cell_length_c [7.6346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcYRhPb] _chemical_formula_sum '[Ac4 Y4 Rh4 Pb4]' _cell_volume [444.9925] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
agm003537983
Au9LaSn2
data_[La3Sn6Au27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6763] _cell_length_b [5.6763] _cell_length_c [27.7001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaSn2Au9] _chemical_formula_sum '[La3 Sn6 Au27]' _cell_volume [772.9239] _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 3 0.0000 0.0000 0.0000 1 Sn Sn1 6 0.0000 0.0000 0.1493 1 Au Au2 18 0.0030 0.5015 0.9158 1 Au Au3 6 0.0000 0.0000 0.3333 1 Au Au4 3 -0.0000 -0.0000 0.5000 1 ]
agm005898334
AlLi2Zn4
data_[Li2Al1Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8567] _cell_length_b [5.0239] _cell_length_c [5.2029] _cell_angle_alpha [94.1794] _cell_angle_beta [98.5469] _cell_angle_gamma [116.4683] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2AlZn4] _chemical_formula_sum '[Li2 Al1 Zn4]' _cell_volume [110.9829] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3604 0.6519 0.1037 1 Al Al1 1 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.0317 0.2725 0.5788 1 Zn Zn3 2 0.4820 0.2156 0.3684 1 ]
agm004638494
K3Sb2Se6Th
data_[K6Th2Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4826] _cell_length_b [13.4023] _cell_length_c [7.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Th(SbSe3)2] _chemical_formula_sum '[K6 Th2 Sb4 Se12]' _cell_volume [754.3582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1722 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Th Th2 2 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.0000 0.3356 0.0000 1 Se Se4 8 0.2377 0.1619 0.2047 1 Se Se5 4 0.2347 0.5000 0.2042 1 ]
agm001997940
Ce2MnSi
data_[Ce6Mn3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0284] _cell_length_b [3.0284] _cell_length_c [28.9876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2MnSi] _chemical_formula_sum '[Ce6 Mn3 Si3]' _cell_volume [230.2365] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.0791 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]
agm006123665
Pm12ScY6
data_[Pm36Y18Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.1415] _cell_length_b [13.1415] _cell_length_c [13.0431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm12Y6Sc] _chemical_formula_sum '[Pm36 Y18 Sc3]' _cell_volume [1950.7341] _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 [ Pm Pm0 18 0.0000 0.2607 0.0000 1 Pm Pm1 18 0.0570 0.5285 0.1117 1 Y Y2 18 0.0893 0.1786 0.7733 1 Sc Sc3 3 0.0000 0.0000 0.0000 1 ]
agm004027595
BeCl2Pt
data_[Be2Pt2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8742] _cell_length_b [4.8742] _cell_length_c [6.0731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BePtCl2] _chemical_formula_sum '[Be2 Pt2 Cl4]' _cell_volume [144.2858] _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 0.0000 0.0000 0.5000 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.5000 0.0000 1 ]
agm005724488
ErNiTb2
data_[Tb8Er4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8367] _cell_length_b [9.6055] _cell_length_c [6.2972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tb2ErNi] _chemical_formula_sum '[Tb8 Er4 Ni4]' _cell_volume [413.5361] _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 0.1801 0.0658 0.3224 1 Er Er1 4 0.0348 0.2500 0.8581 1 Ni Ni2 4 0.1095 0.7500 0.5520 1 ]
agm005113207
Er2HP
data_[Er6P3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7848] _cell_length_b [3.7848] _cell_length_c [20.3137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Er2PH] _chemical_formula_sum '[Er6 P3 H3]' _cell_volume [252.0003] _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 [ Er Er0 3 0.0000 0.0000 0.0958 1 Er Er1 3 0.0000 0.0000 0.2711 1 P P2 3 0.0000 0.0000 0.6792 1 H H3 3 0.0000 0.0000 0.4539 1 ]
agm001817594
Ge3Hg12Se5
data_[Hg96Ge24Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.5282] _cell_length_b [16.5282] _cell_length_c [16.5282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Hg12Ge3Se5] _chemical_formula_sum '[Hg96 Ge24 Se40]' _cell_volume [4515.1952] _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 [ Hg Hg0 96 0.0200 0.5840 0.3464 1 Ge Ge1 24 0.0000 0.2500 0.1250 1 Se Se2 24 0.0000 0.2500 0.3750 1 Se Se3 16 0.0000 0.0000 0.0000 1 ]
oqmd-2544696
CoMgPbZr
data_[Mg4Zr4Co4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6914] _cell_length_b [6.6914] _cell_length_c [6.6914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZrCoPb] _chemical_formula_sum '[Mg4 Zr4 Co4 Pb4]' _cell_volume [299.6036] _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 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm001151233
Gd2MgRh
data_[Gd2Mg1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5601] _cell_length_b [3.5601] _cell_length_c [7.7547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2MgRh] _chemical_formula_sum '[Gd2 Mg1 Rh1]' _cell_volume [98.2850] _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 [ Gd Gd0 2 0.0000 0.0000 0.2106 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.0000 1 ]
agm2000129565
K5Li
data_[K5Li1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [7.6317] _cell_length_b [7.6317] _cell_length_c [18.7037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [K5Li] _chemical_formula_sum '[K5 Li1]' _cell_volume [943.4084] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.3302 0.5930 1 K K1 2 0.3333 0.6667 0.3950 1 Li Li2 1 0.0000 0.0000 0.4310 1 ]
agm003627839
B2CoU
data_[U4Co4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6058] _cell_length_b [9.9129] _cell_length_c [5.1106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [UCoB2] _chemical_formula_sum '[U4 Co4 B8]' _cell_volume [182.6723] _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 0.0574 0.2500 1 Co Co1 4 0.0000 0.2247 0.7500 1 B B2 8 0.0000 0.3428 0.0848 1 ]
agm004601180
CaTb2Te6Y3
data_[Ca2Tb4Y6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1405] _cell_length_b [4.3830] _cell_length_c [8.7943] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5341] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTb2(YTe2)3] _chemical_formula_sum '[Ca2 Tb4 Y6 Te12]' _cell_volume [717.2934] _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 Tb Tb1 4 0.1716 0.0000 0.3430 1 Y Y2 4 0.1667 0.0000 0.8245 1 Y Y3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0018 0.0000 0.2519 1 Te Te5 4 0.1641 0.5000 0.5822 1 Te Te6 4 0.1673 0.5000 0.0820 1 ]
agm003880943
Pb2TeZn
data_[Zn1Te1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4763] _cell_length_b [4.4763] _cell_length_c [6.2864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnTePb2] _chemical_formula_sum '[Zn1 Te1 Pb2]' _cell_volume [125.9629] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]
oqmd-6619992
Bi3La2Pr
data_[La2Pr1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6564] _cell_length_b [4.6564] _cell_length_c [11.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2PrBi3] _chemical_formula_sum '[La2 Pr1 Bi3]' _cell_volume [215.1395] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.8326 1 Pr Pr1 1 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.3333 0.6667 0.3344 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
agm004311637
AgBe2Ca
data_[Ca3Be6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0589] _cell_length_b [4.0589] _cell_length_c [15.5345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaBe2Ag] _chemical_formula_sum '[Ca3 Be6 Ag3]' _cell_volume [221.6406] _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 Be Be1 3 0.0000 0.0000 0.3131 1 Be Be2 3 0.0000 0.0000 0.9927 1 Ag Ag3 3 0.0000 0.0000 0.6903 1 ]
agm003873434
AlInIr2
data_[Al2In2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7911] _cell_length_b [2.9889] _cell_length_c [4.5892] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlInIr2] _chemical_formula_sum '[Al2 In2 Ir4]' _cell_volume [127.6118] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0133 0.5000 0.5750 1 In In1 2 0.2428 0.5000 0.1803 1 Ir Ir2 2 0.2484 0.0000 0.6751 1 Ir Ir3 2 0.4954 0.5000 0.0696 1 ]
agm004181414
AsPt2Tc
data_[Tc3As3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8849] _cell_length_b [2.8849] _cell_length_c [25.9263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TcAsPt2] _chemical_formula_sum '[Tc3 As3 Pt6]' _cell_volume [186.8733] _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 [ Tc Tc0 3 0.0000 0.0000 0.5045 1 As As1 3 0.0000 0.0000 0.2453 1 Pt Pt2 3 0.0000 0.0000 0.7538 1 Pt Pt3 3 0.0000 0.0000 0.9964 1 ]
agm004641751
Cs3Na2NpS6
data_[Cs6Na4Np2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3647] _cell_length_b [12.7286] _cell_length_c [8.1440] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7265] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Na2NpS6] _chemical_formula_sum '[Cs6 Na4 Np2 S12]' _cell_volume [731.1362] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1802 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Na Na2 4 0.0000 0.3356 0.0000 1 Np Np3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2034 0.1416 0.1796 1 S S5 4 0.2156 0.0000 0.8079 1 ]
agm002606420
Re3SnW
data_[Re3Sn1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7080] _cell_length_b [4.7080] _cell_length_c [4.7080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Re3SnW] _chemical_formula_sum '[Re3 Sn1 W1]' _cell_volume [104.3521] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
agm002645846
BeSrZr2
data_[Sr4Zr8Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1070] _cell_length_b [7.1070] _cell_length_c [7.1070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrZr2Be] _chemical_formula_sum '[Sr4 Zr8 Be4]' _cell_volume [358.9698] _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 Zr Zr1 8 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.0000 1 ]
agm005058752
KO4OsSr
data_[K2Sr2Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8780] _cell_length_b [3.8780] _cell_length_c [13.1912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [KSrOsO4] _chemical_formula_sum '[K2 Sr2 Os2 O8]' _cell_volume [198.3858] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.6524 1 Sr Sr1 2 0.0000 0.0000 0.3446 1 Os Os2 2 0.0000 0.0000 0.0043 1 O O3 4 0.0000 0.5000 0.4983 1 O O4 2 0.0000 0.0000 0.1546 1 O O5 2 0.0000 0.0000 0.8477 1 ]