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agm001641112
HScSr2Tl
data_[Sr2Sc1Tl1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1628] _cell_length_b [5.1628] _cell_length_c [4.9210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2ScTlH] _chemical_formula_sum '[Sr2 Sc1 Tl1 H1]' _cell_volume [131.1655] _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 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm005606460
Cd6Ho2Pu
data_[Ho2Pu1Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.7472] _cell_length_b [8.7472] _cell_length_c [3.2930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ho2PuCd6] _chemical_formula_sum '[Ho2 Pu1 Cd6]' _cell_volume [218.2016] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Cd Cd2 6 0.0000 0.3356 0.5000 1 ]
agm004176878
PRe
data_[Re3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9208] _cell_length_b [2.9208] _cell_length_c [11.1091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReP] _chemical_formula_sum '[Re3 P3]' _cell_volume [82.0760] _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 [ Re Re0 3 -0.0000 -0.0000 0.5000 1 P P1 3 0.0000 0.0000 0.0000 1 ]
agm005082324
AlBaIO6
data_[Ba1Al1I1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.1295] _cell_length_b [5.1295] _cell_length_c [5.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [BaAlIO6] _chemical_formula_sum '[Ba1 Al1 I1 O6]' _cell_volume [133.9672] _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 0.6667 0.3333 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 I I2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0564 0.3368 0.6847 1 ]
oqmd-6806888
CaNaPd2Sn4
data_[Na2Ca2Sn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.5727] _cell_length_b [4.4686] _cell_length_c [11.0545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NaCa(Sn2Pd)2] _chemical_formula_sum '[Na2 Ca2 Sn8 Pd4]' _cell_volume [374.0803] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.5000 0.0000 0.4313 1 Ca Ca1 2 0.0000 0.0000 0.5685 1 Sn Sn2 4 0.2060 0.0000 0.8593 1 Sn Sn3 4 0.2980 0.0000 0.1423 1 Pd Pd4 2 0.0000 0.0000 0.2923 1 Pd Pd5 2 0.5000 0.0000 0.7048 1 ]
agm004601304
NdSm2Te6Y3
data_[Nd2Sm4Y6Te12] 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 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 [19.2765] _cell_length_b [4.3845] _cell_length_c [8.8920] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8388] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdSm2(YTe2)3] _chemical_formula_sum '[Nd2 Sm4 Y6 Te12]' _cell_volume [729.7285] _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 2 0.0000 0.5000 0.0000 1 Sm Sm1 4 0.1658 0.0000 0.3318 1 Y Y2 4 0.1651 0.0000 0.8333 1 Y Y3 2 0.0000 0.5000 0.5000 1 Te Te4 4 0.0013 0.0000 0.7429 1 Te Te5 4 0.1656 0.5000 0.5871 1 Te Te6 4 0.1699 0.5000 0.0802 1 ]
agm001413643
HMnSn
data_[Mn1Sn1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2612] _cell_length_b [3.2612] _cell_length_c [4.0113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MnSnH] _chemical_formula_sum '[Mn1 Sn1 H1]' _cell_volume [36.9461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.6667 0.3333 0.0000 1 Sn Sn1 1 0.3333 0.6667 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
agm004554833
Br2H2Li2O
data_[Li4H4Br4O2] 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 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7857] _cell_length_b [4.2985] _cell_length_c [6.0063] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2H2Br2O] _chemical_formula_sum '[Li4 H4 Br4 O2]' _cell_volume [264.3788] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1779 0.0000 0.2608 1 H H1 4 0.0519 0.0000 0.8883 1 Br Br2 4 0.1858 0.0000 0.7007 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004346954
Ba2IrOs
data_[Ba4Ir2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.6336] _cell_length_b [5.6598] _cell_length_c [9.4227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ba2IrOs] _chemical_formula_sum '[Ba4 Ir2 Os2]' _cell_volume [247.1159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.9722 1 Ba Ba1 2 0.0000 0.5000 0.7796 1 Ir Ir2 2 0.0000 0.0000 0.5974 1 Os Os3 2 0.0000 0.5000 0.1509 1 ]
agm001296358
NdPtTlY
data_[Nd4Y4Tl4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4126] _cell_length_b [7.4126] _cell_length_c [7.4126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdYTlPt] _chemical_formula_sum '[Nd4 Y4 Tl4 Pt4]' _cell_volume [407.3031] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
agm002298130
MnNp3O4
data_[Np6Mn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9504] _cell_length_b [9.6153] _cell_length_c [3.3390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Np3MnO4] _chemical_formula_sum '[Np6 Mn2 O8]' _cell_volume [223.1490] _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 0.2500 0.2500 0.5000 1 Np Np1 2 0.0000 0.5000 0.0000 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.2373 0.0000 1 O O4 4 0.2239 0.0000 0.5000 1 ]
agm003435188
As2GePu3
data_[Pu12Ge4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1961] _cell_length_b [12.4367] _cell_length_c [7.1714] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5148] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pu3GeAs2] _chemical_formula_sum '[Pu12 Ge4 As8]' _cell_volume [604.9456] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.2451 0.0854 0.5005 1 Pu Pu1 4 0.2500 0.2500 0.0000 1 Ge Ge2 4 0.0000 0.4157 0.7500 1 As As3 4 0.0000 0.0824 0.7500 1 As As4 4 0.0000 0.2507 0.2500 1 ]
agm001170743
AlSnZn4
data_[Al4Zn16Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5432] _cell_length_b [7.5432] _cell_length_c [7.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlZn4Sn] _chemical_formula_sum '[Al4 Zn16 Sn4]' _cell_volume [429.2155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Zn Zn1 16 0.1254 0.1254 0.6254 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 ]
agm003815457
Br2IrRe
data_[Re2Ir2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9748] _cell_length_b [4.7120] _cell_length_c [11.6781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ReIrBr2] _chemical_formula_sum '[Re2 Ir2 Br4]' _cell_volume [163.6942] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.5000 0.2397 1 Ir Ir1 2 0.0000 0.0000 0.5665 1 Br Br2 2 0.0000 0.0000 0.9425 1 Br Br3 2 0.0000 0.5000 0.7513 1 ]
agm005861011
HoS3U
data_[Ho4U4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2871] _cell_length_b [3.8818] _cell_length_c [14.9496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoUS3] _chemical_formula_sum '[Ho4 U4 S12]' _cell_volume [422.8868] _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 [ Ho Ho0 4 0.2392 0.7500 0.5432 1 U U1 4 0.1335 0.2500 0.7911 1 S S2 4 0.0086 0.2500 0.6075 1 S S3 4 0.1245 0.7500 0.9313 1 S S4 4 0.1471 0.2500 0.2215 1 ]
agm2000129911
AlFe6
data_[Al1Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.5364] _cell_length_b [6.5364] _cell_length_c [15.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [AlFe6] _chemical_formula_sum '[Al1 Fe6]' _cell_volume [555.0089] _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 0.0000 0.0000 0.5000 1 Fe Fe1 6 0.2150 0.4300 0.5000 1 ]
agm003135234
PdRbSr3
data_[Rb6Sr18Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.6061] _cell_length_b [7.6061] _cell_length_c [34.0301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [RbSr3Pd] _chemical_formula_sum '[Rb6 Sr18 Pd6]' _cell_volume [1704.9817] _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 [ Rb Rb0 6 0.0000 0.0000 0.1669 1 Sr Sr1 18 0.0030 0.6621 0.0493 1 Pd Pd2 6 0.0000 0.0000 0.3324 1 ]
agm003625647
AuGaHf2
data_[Hf6Ga3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3357] _cell_length_b [4.3357] _cell_length_c [15.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf2GaAu] _chemical_formula_sum '[Hf6 Ga3 Au3]' _cell_volume [252.4274] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.1639 1 Hf Hf1 3 0.0000 0.0000 0.9579 1 Ga Ga2 3 0.0000 0.0000 0.3675 1 Au Au3 3 0.0000 0.0000 0.7606 1 ]
oqmd-6853984
C4GaGdV2
data_[Gd1V2Ga1C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.3579] _cell_length_b [3.3579] _cell_length_c [9.2176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [GdV2GaC4] _chemical_formula_sum '[Gd1 V2 Ga1 C4]' _cell_volume [90.0060] _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 1 0.0000 0.0000 0.0000 1 V V1 2 0.3333 0.6667 0.7299 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 C C3 2 0.3333 0.6667 0.1851 1 C C4 2 0.3333 0.6667 0.3506 1 ]
agm003720588
AcI3Li
data_[Li2Ac2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2668] _cell_length_b [4.1949] _cell_length_c [11.1518] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0398] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiAcI3] _chemical_formula_sum '[Li2 Ac2 I6]' _cell_volume [360.9457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2862 0.2500 0.3376 1 Ac Ac1 2 0.3246 0.7500 0.8431 1 I I2 2 0.0280 0.7500 0.3204 1 I I3 2 0.2412 0.2500 0.0575 1 I I4 2 0.4317 0.2500 0.6333 1 ]
agm004730777
Ho4S8Tb3Th
data_[Tb9Ho12Th3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8350] _cell_length_b [7.8350] _cell_length_c [19.2669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Ho4ThS8] _chemical_formula_sum '[Tb9 Ho12 Th3 S24]' _cell_volume [1024.2798] _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 [ Tb Tb0 9 0.0000 0.5000 0.5000 1 Ho Ho1 9 0.0000 0.5000 0.0000 1 Ho Ho2 3 -0.0000 -0.0000 0.0000 1 Th Th3 3 0.0000 0.0000 0.5000 1 S S4 18 0.0048 0.5024 0.7473 1 S S5 6 0.0000 0.0000 0.2515 1 ]
agm001633713
BaCa2CdO
data_[Ba1Ca2Cd1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8943] _cell_length_b [4.8943] _cell_length_c [5.7138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCa2CdO] _chemical_formula_sum '[Ba1 Ca2 Cd1 O1]' _cell_volume [136.8692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm004902401
IrO8PmPr2
data_[Pm2Pr4Ir2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.3822] _cell_length_b [7.4030] _cell_length_c [7.0477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PmPr2IrO8] _chemical_formula_sum '[Pm2 Pr4 Ir2 O16]' _cell_volume [385.1603] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.2479 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.1776 0.2046 1 O O4 4 0.1926 0.5000 0.5000 1 O O5 4 0.2438 0.5000 0.0000 1 ]
agm005805035
AcLi2Pd3
data_[Li2Ac1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6355] _cell_length_b [5.6355] _cell_length_c [3.9575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Li2AcPd3] _chemical_formula_sum '[Li2 Ac1 Pd3]' _cell_volume [108.8478] _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 0.3333 0.6667 0.5000 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.0000 1 ]
agm004587978
Ag2Cl6NiRb2
data_[Rb4Ni2Ag4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9152] _cell_length_b [13.6642] _cell_length_c [6.8781] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5744] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Ni(AgCl3)2] _chemical_formula_sum '[Rb4 Ni2 Ag4 Cl12]' _cell_volume [737.4079] _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 0.3368 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.1095 0.0000 1 Cl Cl3 8 0.1488 0.1294 0.7099 1 Cl Cl4 4 0.2240 0.0000 0.2957 1 ]
agm004011179
BaClLa2
data_[Ba2La4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.4162] _cell_length_b [6.2965] _cell_length_c [10.7477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [BaLa2Cl] _chemical_formula_sum '[Ba2 La4 Cl2]' _cell_volume [298.8599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.4606 1 La La1 2 0.0000 0.0000 0.0269 1 La La2 2 0.0000 0.5000 0.7799 1 Cl Cl3 2 0.0000 0.5000 0.2325 1 ]
agm003027525
BaRu2Y2
data_[Ba2Y4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.3955] _cell_length_b [8.3955] _cell_length_c [3.4481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba(YRu)2] _chemical_formula_sum '[Ba2 Y4 Ru4]' _cell_volume [243.0376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.1397 0.6397 0.5000 1 Ru Ru2 4 0.1471 0.3529 0.0000 1 ]
agm002657915
CaI2Tc
data_[Ca4Tc4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4845] _cell_length_b [7.4845] _cell_length_c [7.4845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaTcI2] _chemical_formula_sum '[Ca4 Tc4 I8]' _cell_volume [419.2619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
mp-761165
F7Li3Mn3O
data_[Li9Mn9O3F21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.3350] _cell_length_b [6.3350] _cell_length_c [14.9616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Li3Mn3OF7] _chemical_formula_sum '[Li9 Mn9 O3 F21]' _cell_volume [519.9996] _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 0.2583 1 Li Li1 3 0.0000 0.0000 0.6229 1 Li Li2 3 0.0000 0.0000 0.9997 1 Mn Mn3 9 0.0141 0.5070 0.1201 1 O O4 3 0.0000 0.0000 0.3858 1 F F5 9 0.0176 0.5088 0.3750 1 F F6 9 0.1747 0.3494 0.2109 1 F F7 3 0.0000 0.0000 0.8649 1 ]
agm004684889
Dy8Pt3SeTe3
data_[Dy24Te9Pt9Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3151] _cell_length_b [8.3151] _cell_length_c [21.2948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy8Te3Pt3Se] _chemical_formula_sum '[Dy24 Te9 Pt9 Se3]' _cell_volume [1275.0747] _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 [ Dy Dy0 18 0.0178 0.5089 0.2595 1 Dy Dy1 6 0.0000 0.0000 0.2635 1 Te Te2 9 0.0000 0.5000 0.5000 1 Pt Pt3 9 0.0000 0.5000 0.0000 1 Se Se4 3 -0.0000 -0.0000 0.0000 1 ]
mp-1049278
Ba2Co2F11Y
data_[Ba6Y3Co6F33] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [7.9227] _cell_length_b [7.9227] _cell_length_c [13.6097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [145] _chemical_formula_structural [Ba2YCo2F11] _chemical_formula_sum '[Ba6 Y3 Co6 F33]' _cell_volume [739.8177] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.1477 0.0341 0.3303 1 Ba Ba1 3 0.5008 0.1913 0.8213 1 Y Y2 3 0.2099 0.5361 0.2274 1 Co Co3 3 0.1153 0.4039 0.7217 1 Co Co4 3 0.3400 0.3008 0.5499 1 F F5 3 0.0006 0.7642 0.0252 1 F F6 3 0.0015 0.5797 0.7456 1 F F7 3 0.0260 0.7030 0.5262 1 F F8 3 0.0299 0.9320 0.8444 1 F F9 3 0.0396 0.3571 0.3447 1 F F10 3 0.1700 0.7888 0.1986 1 F F11 3 0.1854 0.4683 0.5687 1 F F12 3 0.2741 0.6062 0.0578 1 F F13 3 0.3471 0.1514 0.0086 1 F F14 3 0.4157 0.0826 0.4901 1 F F15 3 0.5503 0.1636 0.2643 1 ]
oqmd-8702878
BaDyO6Pb2
data_[Ba1Dy1Pb2O6] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2628] _cell_length_b [4.2628] _cell_length_c [8.6857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaDy(PbO3)2] _chemical_formula_sum '[Ba1 Dy1 Pb2 O6]' _cell_volume [157.8312] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.5000 0.5000 0.2429 1 O O3 4 0.0000 0.5000 0.2037 1 O O4 1 0.5000 0.5000 0.0000 1 O O5 1 0.5000 0.5000 0.5000 1 ]
oqmd-9128958
BaCoPdSb2
data_[Ba2Co2Sb4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6484] _cell_length_b [4.6484] _cell_length_c [10.9453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaCoSb2Pd] _chemical_formula_sum '[Ba2 Co2 Sb4 Pd2]' _cell_volume [236.5054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2404 1 Co Co1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.8894 1 Pd Pd4 2 0.0000 0.5000 0.6346 1 ]
agm002810092
Ca2CdPb
data_[Ca8Cd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9764] _cell_length_b [4.9764] _cell_length_c [21.9396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2CdPb] _chemical_formula_sum '[Ca8 Cd4 Pb4]' _cell_volume [543.3249] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2481 0.2500 0.1250 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm002647470
Al2BeBr
data_[Be4Al8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7382] _cell_length_b [6.7382] _cell_length_c [6.7382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeAl2Br] _chemical_formula_sum '[Be4 Al8 Br4]' _cell_volume [305.9397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm002832081
GaPd2Tl
data_[Tl4Ga4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2110] _cell_length_b [4.2110] _cell_length_c [17.9129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlGaPd2] _chemical_formula_sum '[Tl4 Ga4 Pd8]' _cell_volume [317.6443] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2185 0.2500 0.6250 1 ]
agm005781426
CdO3V
data_[V4Cd4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [3.7278] _cell_length_b [14.2767] _cell_length_c [5.3354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [VCdO3] _chemical_formula_sum '[V4 Cd4 O12]' _cell_volume [283.9486] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.2500 0.4174 0.1613 1 Cd Cd1 4 0.2500 0.1780 0.2038 1 O O2 4 0.2500 0.0554 0.5832 1 O O3 4 0.2500 0.3079 0.9572 1 O O4 4 0.2500 0.3871 0.4735 1 ]
agm005025874
CuHoKTe3
data_[K4Ho4Cu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7296] _cell_length_b [5.2358] _cell_length_c [9.0794] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8947] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KHoCuTe3] _chemical_formula_sum '[K4 Ho4 Cu4 Te12]' _cell_volume [783.4657] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1507 0.5000 0.0390 1 Ho Ho1 4 0.1424 0.5000 0.5371 1 Cu Cu2 4 0.0204 0.0000 0.3141 1 Te Te3 4 0.0002 0.5000 0.2790 1 Te Te4 4 0.1376 0.0000 0.7312 1 Te Te5 4 0.1775 0.0000 0.3188 1 ]
agm2000063036
ITlV
data_[Tl2V2I2] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0106] _cell_length_b [3.6857] _cell_length_c [19.6681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TlVI] _chemical_formula_sum '[Tl2 V2 I2]' _cell_volume [508.2130] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2444 0.7500 0.1187 1 V V1 2 0.4814 0.2500 0.0404 1 I I2 2 0.2434 0.2500 0.9287 1 ]
agm003506518
Cu6Li2Mg
data_[Li4Mg2Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6210] _cell_length_b [5.1341] _cell_length_c [6.7051] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0863] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2MgCu6] _chemical_formula_sum '[Li4 Mg2 Cu12]' _cell_volume [247.9301] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1673 0.5000 0.1092 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.0538 0.2619 0.6922 1 Cu Cu3 4 0.2367 0.0000 0.4750 1 ]
oqmd-6798995
Au6CdMg
data_[Mg1Cd1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.9005] _cell_length_b [5.9005] _cell_length_c [4.8388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MgCdAu6] _chemical_formula_sum '[Mg1 Cd1 Au6]' _cell_volume [145.8979] _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 0.3333 0.6667 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Au Au2 3 0.0040 0.5020 0.0000 1 Au Au3 3 0.3345 0.1672 0.5000 1 ]
agm001065927
AlFeNd
data_[Nd2Al2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1772] _cell_length_b [3.1772] _cell_length_c [11.2222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NdAlFe] _chemical_formula_sum '[Nd2 Al2 Fe2]' _cell_volume [113.2814] _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 2 0.0000 0.0000 0.6842 1 Al Al1 2 0.0000 0.0000 0.9564 1 Fe Fe2 2 0.0000 0.0000 0.3594 1 ]
agm004912007
Cl8KSn2Y
data_[K1Y1Sn2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4756] _cell_length_b [6.8666] _cell_length_c [8.8983] _cell_angle_alpha [87.6637] _cell_angle_beta [88.9958] _cell_angle_gamma [88.1230] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KY(SnCl4)2] _chemical_formula_sum '[K1 Y1 Sn2 Cl8]' _cell_volume [395.0757] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.4940 0.4849 0.7500 1 Cl Cl3 2 0.2123 0.8189 0.7864 1 Cl Cl4 2 0.2392 0.3116 0.9642 1 Cl Cl5 2 0.2507 0.8626 0.2173 1 Cl Cl6 2 0.2825 0.3590 0.5332 1 ]
agm004724637
LaPm4Se8Sm3
data_[La3Pm12Sm9Se24] 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 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4098] _cell_length_b [8.4098] _cell_length_c [20.5893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaPm4Sm3Se8] _chemical_formula_sum '[La3 Pm12 Sm9 Se24]' _cell_volume [1261.0942] _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 Pm Pm1 9 0.0000 0.5000 0.5000 1 Pm Pm2 3 -0.0000 -0.0000 0.5000 1 Sm Sm3 9 0.0000 0.5000 0.0000 1 Se Se4 18 0.0043 0.5021 0.2497 1 Se Se5 6 0.0000 0.0000 0.2508 1 ]
agm005593549
Ho2Nd5Y3
data_[Nd20Y12Ho8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7679] _cell_length_b [14.8236] _cell_length_c [10.1151] _cell_angle_alpha [90.0000] _cell_angle_beta [122.0488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd5Y3Ho2] _chemical_formula_sum '[Nd20 Y12 Ho8]' _cell_volume [1368.4978] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2425 0.1283 0.7359 1 Nd Nd1 4 0.0000 0.0231 0.2500 1 Nd Nd2 4 0.0000 0.2724 0.7500 1 Nd Nd3 4 0.0000 0.4842 0.7500 1 Y Y4 8 0.1570 0.1242 0.0565 1 Y Y5 4 0.0000 0.2298 0.2500 1 Ho Ho6 8 0.1511 0.3739 0.5596 1 ]
agm002745610
BiGa2Ti
data_[Ti4Ga8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0109] _cell_length_b [7.0109] _cell_length_c [7.0109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiGa2Bi] _chemical_formula_sum '[Ti4 Ga8 Bi4]' _cell_volume [344.6110] _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 [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 ]
agm001700636
F2HfO2
data_[Hf1O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6082] _cell_length_b [3.6082] _cell_length_c [4.1790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf(OF)2] _chemical_formula_sum '[Hf1 O2 F2]' _cell_volume [54.4072] _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 O O1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm003489094
Ag6CuPd2
data_[Cu2Ag12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0825] _cell_length_b [4.0474] _cell_length_c [8.6703] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu(Ag3Pd)2] _chemical_formula_sum '[Cu2 Ag12 Pd4]' _cell_volume [301.5874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0019 0.0000 0.8335 1 Ag Ag2 4 0.1652 0.5000 0.7209 1 Ag Ag3 4 0.1663 0.5000 0.3909 1 Pd Pd4 4 0.1662 0.5000 0.0549 1 ]
agm004896038
LaNiO8S2
data_[La1Ni1S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0574] _cell_length_b [5.0574] _cell_length_c [7.1203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LaNi(SO4)2] _chemical_formula_sum '[La1 Ni1 S2 O8]' _cell_volume [157.7183] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 S S2 2 0.3333 0.6667 0.8848 1 O O3 6 0.1724 0.3448 0.8001 1 O O4 2 0.3333 0.6667 0.4687 1 ]
agm006128164
AgCu6Y12
data_[Y24Cu12Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.8469] _cell_length_b [9.8469] _cell_length_c [9.8469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Y12Cu6Ag] _chemical_formula_sum '[Y24 Cu12 Ag2]' _cell_volume [954.7552] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 24 0.0000 0.1880 0.2942 1 Cu Cu1 12 0.0000 0.3758 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
agm003637919
Ca2LiN
data_[Li4Ca8N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8369] _cell_length_b [14.9184] _cell_length_c [4.9883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiCa2N] _chemical_formula_sum '[Li4 Ca8 N4]' _cell_volume [359.9452] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2788 0.2500 1 Ca Ca1 4 0.0000 0.1079 0.7500 1 Ca Ca2 4 0.0000 0.4252 0.7500 1 N N3 4 0.0000 0.4140 0.2500 1 ]
agm004574252
Ac2LaMn2N6
data_[Ac6La3Mn6N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7635] _cell_length_b [5.7635] _cell_length_c [18.9816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2La(MnN3)2] _chemical_formula_sum '[Ac6 La3 Mn6 N18]' _cell_volume [546.0583] _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 6 0.0000 0.0000 0.2129 1 La La1 3 0.0000 0.0000 0.0000 1 Mn Mn2 6 0.0000 0.0000 0.4084 1 N N3 18 0.0067 0.5034 0.2370 1 ]
agm006039674
BiMn2Th4
data_[Th16Mn8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4963] _cell_length_b [12.3087] _cell_length_c [13.3099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Th4Mn2Bi] _chemical_formula_sum '[Th16 Mn8 Bi4]' _cell_volume [736.6178] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0000 0.2272 0.6021 1 Th Th1 4 0.0000 0.0973 0.2500 1 Th Th2 4 0.0000 0.5000 0.0000 1 Mn Mn3 8 0.0000 0.1052 0.0487 1 Bi Bi4 4 0.0000 0.3985 0.2500 1 ]
agm005452482
SbSrW4
data_[Sr4Sb4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8364] _cell_length_b [7.8364] _cell_length_c [7.8364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrSbW4] _chemical_formula_sum '[Sr4 Sb4 W16]' _cell_volume [481.2238] _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 Sb Sb1 4 0.2500 0.2500 0.2500 1 W W2 16 0.1253 0.1253 0.6253 1 ]
agm002267798
CuNdTe2
data_[Nd4Cu4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5208] _cell_length_b [7.5208] _cell_length_c [7.5208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdCuTe2] _chemical_formula_sum '[Nd4 Cu4 Te8]' _cell_volume [425.4016] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Te Te2 8 0.2500 0.2500 0.2500 1 ]
agm004594132
Br3GeN2Pr6
data_[Pr12Ge2Br6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9418] _cell_length_b [3.9539] _cell_length_c [8.7380] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6GeBr3N2] _chemical_formula_sum '[Pr12 Ge2 Br6 N4]' _cell_volume [609.8705] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0310 0.0000 0.2533 1 Pr Pr1 4 0.1659 0.5000 0.1421 1 Pr Pr2 4 0.1854 0.5000 0.5479 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 Br Br4 4 0.1628 0.0000 0.8286 1 Br Br5 2 0.0000 0.5000 0.5000 1 N N6 4 0.1733 0.0000 0.3411 1 ]
agm001721465
BeBrIN2
data_[Be1I1Br1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8782] _cell_length_b [3.8782] _cell_length_c [7.5359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeIBrN2] _chemical_formula_sum '[Be1 I1 Br1 N2]' _cell_volume [113.3449] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 I I1 1 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm002160225
AsMgRu5
data_[Mg1As1Ru5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0827] _cell_length_b [4.0827] _cell_length_c [6.3666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgAsRu5] _chemical_formula_sum '[Mg1 As1 Ru5]' _cell_volume [106.1185] _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 0.5000 0.5000 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.5000 0.2757 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm003443232
PmPr4Tm2
data_[Pm4Pr16Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.9345] _cell_length_b [11.5635] _cell_length_c [12.1572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Pm(Pr2Tm)2] _chemical_formula_sum '[Pm4 Pr16 Tm8]' _cell_volume [974.8523] _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 [ Pr Pr0 8 0.0000 0.0007 0.1511 1 Pr Pr1 8 0.2219 0.2500 0.9904 1 Pm Pm2 4 0.2500 0.2500 0.2500 1 Tm Tm3 4 0.0000 0.0000 0.5000 1 Tm Tm4 4 0.0000 0.2500 0.7188 1 ]
oqmd-9441010
KO8Pd4
data_[K3Pd12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1893] _cell_length_b [6.1893] _cell_length_c [18.0331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K(PdO2)4] _chemical_formula_sum '[K3 Pd12 O24]' _cell_volume [598.2488] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Pd Pd1 9 0.0000 0.5000 0.0000 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0010 0.5005 0.2773 1 O O4 6 0.0000 0.0000 0.2773 1 ]
agm003676133
CdEr6Tl5
data_[Er12Tl10Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4047] _cell_length_b [11.1386] _cell_length_c [9.7919] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7881] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er6Tl5Cd] _chemical_formula_sum '[Er12 Tl10 Cd2]' _cell_volume [681.2169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2478 0.1658 0.2479 1 Er Er1 4 0.2476 0.0000 0.7505 1 Tl Tl2 4 0.0000 0.1682 0.5000 1 Tl Tl3 4 0.0000 0.3344 0.0000 1 Tl Tl4 2 0.0000 0.5000 0.5000 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 ]
agm001090892
GaGd2Ho
data_[Gd8Ho4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5478] _cell_length_b [7.5478] _cell_length_c [7.5478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Gd2HoGa] _chemical_formula_sum '[Gd8 Ho4 Ga4]' _cell_volume [429.9869] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]
oqmd-3044218
AuBeSrY
data_[Sr4Y4Be4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2952] _cell_length_b [7.2952] _cell_length_c [7.2952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrYBeAu] _chemical_formula_sum '[Sr4 Y4 Be4 Au4]' _cell_volume [388.2469] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.7500 1 Y Y1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm005553722
Au3Ga2Y2
data_[Y8Ga8Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1736] _cell_length_b [19.7882] _cell_length_c [7.2405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Y2Ga2Au3] _chemical_formula_sum '[Y8 Ga8 Au12]' _cell_volume [597.9846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0547 0.2500 1 Y Y1 4 0.0000 0.1555 0.7500 1 Ga Ga2 8 0.0000 0.3097 0.5529 1 Au Au3 8 0.0000 0.4352 0.0553 1 Au Au4 4 0.0000 0.2238 0.2500 1 ]
agm004614469
Ho2PuTe6Tl3
data_[Ho4Pu2Tl6Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7388] _cell_length_b [13.4010] _cell_length_c [8.5430] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5715] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2Pu(TlTe2)3] _chemical_formula_sum '[Ho4 Pu2 Tl6 Te12]' _cell_volume [844.6441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.3330 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.1651 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Te Te4 8 0.2405 0.1692 0.2138 1 Te Te5 4 0.2324 0.5000 0.2127 1 ]
oqmd-4967031
BiTe2Zn
data_[Zn4Bi4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5833] _cell_length_b [7.5833] _cell_length_c [7.5833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnBiTe2] _chemical_formula_sum '[Zn4 Bi4 Te8]' _cell_volume [436.0947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 Te Te3 4 0.2500 0.2500 0.2500 1 ]
agm003679705
Ga7Ni5Pr
data_[Pr2Ga14Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.0960] _cell_length_b [8.7644] _cell_length_c [8.5469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PrGa7Ni5] _chemical_formula_sum '[Pr2 Ga14 Ni10]' _cell_volume [381.7317] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.9948 1 Ga Ga1 4 0.0000 0.2946 0.4869 1 Ga Ga2 4 0.0000 0.3454 0.0168 1 Ga Ga3 2 0.0000 0.0000 0.3511 1 Ga Ga4 2 0.0000 0.0000 0.6541 1 Ga Ga5 2 0.0000 0.5000 0.7339 1 Ni Ni6 8 0.2470 0.2597 0.7484 1 Ni Ni7 2 0.0000 0.5000 0.2652 1 ]
agm001138006
CeGaLu2
data_[Ce1Lu2Ga1] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4173] _cell_length_b [3.4173] _cell_length_c [8.7967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeLu2Ga] _chemical_formula_sum '[Ce1 Lu2 Ga1]' _cell_volume [102.7260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Lu Lu1 2 0.0000 0.0000 0.2096 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 ]
oqmd-3042281
DyReSi
data_[Dy4Re4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2010] _cell_length_b [6.2010] _cell_length_c [6.2010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyReSi] _chemical_formula_sum '[Dy4 Re4 Si4]' _cell_volume [238.4408] _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 Si Si1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]
agm001170068
Al4DyTh
data_[Dy4Th4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9707] _cell_length_b [7.9707] _cell_length_c [7.9707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyThAl4] _chemical_formula_sum '[Dy4 Th4 Al16]' _cell_volume [506.3906] _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 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Al Al2 16 0.1251 0.1251 0.6251 1 ]
agm004359119
As2PbZn
data_[Zn2As4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.8077] _cell_length_b [3.6350] _cell_length_c [7.5573] _cell_angle_alpha [90.0000] _cell_angle_beta [115.8429] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZnAs2Pb] _chemical_formula_sum '[Zn2 As4 Pb2]' _cell_volume [193.0329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.2827 0.0000 0.8137 1 As As1 2 0.0491 0.0000 0.9597 1 As As2 2 0.1733 0.5000 0.2298 1 Pb Pb3 2 0.4950 0.0000 0.4968 1 ]
agm003523408
AsF8Zn2
data_[Zn4As2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2581] _cell_length_b [6.8950] _cell_length_c [4.3481] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2AsF8] _chemical_formula_sum '[Zn4 As2 F16]' _cell_volume [277.4016] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1206 0.5000 0.2592 1 As As1 2 0.0000 0.0000 0.0000 1 F F2 8 0.0999 0.1982 0.2303 1 F F3 4 0.0969 0.5000 0.7479 1 F F4 4 0.1648 0.0000 0.7422 1 ]
agm003532809
PdRh2Tm8
data_[Tm16Pd2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1070] _cell_length_b [4.9090] _cell_length_c [6.7241] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5910] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm8PdRh2] _chemical_formula_sum '[Tm16 Pd2 Rh4]' _cell_volume [541.1735] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0333 0.0000 0.7824 1 Tm Tm1 4 0.0945 0.5000 0.4596 1 Tm Tm2 4 0.1696 0.5000 0.9706 1 Tm Tm3 4 0.2026 0.0000 0.3181 1 Pd Pd4 2 0.0000 0.5000 0.0000 1 Rh Rh5 4 0.1880 0.0000 0.7130 1 ]
agm003673269
NdSe5Tl5
data_[Nd2Tl10Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4216] _cell_length_b [5.9448] _cell_length_c [9.1726] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd(TlSe)5] _chemical_formula_sum '[Nd2 Tl10 Se10]' _cell_volume [746.0208] _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 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.1760 0.5000 0.3144 1 Tl Tl2 4 0.1810 0.5000 0.8540 1 Tl Tl3 2 0.0000 0.0000 0.5000 1 Se Se4 4 0.1559 0.0000 0.3118 1 Se Se5 4 0.1560 0.0000 0.8405 1 Se Se6 2 0.0000 0.5000 0.0000 1 ]
agm005935799
AuCe3Sn3
data_[Ce12Sn12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5635] _cell_length_b [4.6545] _cell_length_c [15.2912] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1062] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Sn3Au] _chemical_formula_sum '[Ce12 Sn12 Au4]' _cell_volume [777.6707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0280 0.5000 0.3823 1 Ce Ce1 4 0.0995 0.5000 0.9228 1 Ce Ce2 4 0.2329 0.5000 0.2305 1 Sn Sn3 4 0.0123 0.0000 0.2302 1 Sn Sn4 4 0.1253 0.0000 0.0755 1 Sn Sn5 4 0.1392 0.0000 0.5443 1 Au Au6 4 0.2313 0.0000 0.3850 1 ]
mp-661707
Li4O5Te
data_[Li8Te2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1856] _cell_length_b [5.2585] _cell_length_c [7.8660] _cell_angle_alpha [107.5400] _cell_angle_beta [102.0475] _cell_angle_gamma [101.8649] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li4TeO5] _chemical_formula_sum '[Li8 Te2 O10]' _cell_volume [191.5459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.1057 0.4842 0.3174 1 Li Li1 2 0.3086 0.9895 0.3959 1 Li Li2 2 0.3378 0.5054 0.8879 1 Li Li3 1 0.5000 0.0000 0.0000 1 Li Li4 1 0.5000 0.5000 0.5000 1 Te Te5 2 0.1028 0.0019 0.7884 1 O O6 2 0.0878 0.7874 0.0443 1 O O7 2 0.0907 0.2456 0.5735 1 O O8 2 0.2706 0.2368 0.1532 1 O O9 2 0.2784 0.7708 0.6706 1 O O10 2 0.4675 0.2401 0.7506 1 ]
agm005769332
BiPd6Tl
data_[Tl1Bi1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1050] _cell_length_b [4.1050] _cell_length_c [8.2285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlBiPd6] _chemical_formula_sum '[Tl1 Bi1 Pd6]' _cell_volume [138.6574] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2505 1 Pd Pd3 1 0.5000 0.5000 0.0000 1 Pd Pd4 1 0.5000 0.5000 0.5000 1 ]
mp-1229119
AlNi12Pt3
data_[Al1Ni12Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6218] _cell_length_b [3.6218] _cell_length_c [14.5094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al(Ni4Pt)3] _chemical_formula_sum '[Al1 Ni12 Pt3]' _cell_volume [190.3285] _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 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.1219 1 Ni Ni2 4 0.0000 0.5000 0.3752 1 Ni Ni3 2 0.5000 0.5000 0.2488 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 Ni Ni5 1 0.5000 0.5000 0.5000 1 Pt Pt6 2 0.0000 0.0000 0.2497 1 Pt Pt7 1 0.0000 0.0000 0.5000 1 ]
oqmd-2892326
AlMgNa
data_[Na4Mg4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8562] _cell_length_b [6.8562] _cell_length_c [6.8562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaMgAl] _chemical_formula_sum '[Na4 Mg4 Al4]' _cell_volume [322.2975] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.2500 0.2500 0.7500 1 ]
agm2000043535
FeSe2
data_[Fe12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4098] _cell_length_b [11.1583] _cell_length_c [19.3268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [FeSe2] _chemical_formula_sum '[Fe12 Se24]' _cell_volume [2244.9101] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0042 0.3006 0.4809 1 Fe Fe1 4 0.3831 0.3905 0.5249 1 Fe Fe2 2 0.1498 0.0000 0.4670 1 Fe Fe3 2 0.3799 0.0000 0.5133 1 Se Se4 4 0.1177 0.1545 0.5492 1 Se Se5 4 0.1888 0.3828 0.4401 1 Se Se6 4 0.3396 0.1141 0.4081 1 Se Se7 4 0.3890 0.1750 0.5831 1 Se Se8 4 0.4894 0.3694 0.4129 1 Se Se9 2 0.2185 0.5000 0.5894 1 Se Se10 2 0.4276 0.5000 0.6320 1 ]
oqmd-6351653
Br6CuHgK2
data_[K8Cu4Hg4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7539] _cell_length_b [10.7539] _cell_length_c [10.7539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2CuHgBr6] _chemical_formula_sum '[K8 Cu4 Hg4 Br24]' _cell_volume [1243.6564] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2397 1 ]
agm002175913
Mo2O8ThTl
data_[Th1Tl1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1812] _cell_length_b [6.1812] _cell_length_c [7.8305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ThTl(MoO4)2] _chemical_formula_sum '[Th1 Tl1 Mo2 O8]' _cell_volume [259.0946] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.3333 0.6667 0.7391 1 O O3 6 0.1707 0.3413 0.8201 1 O O4 2 0.3333 0.6667 0.5149 1 ]
agm004071646
BeCdHg
data_[Be1Cd1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.1850] _cell_length_b [3.1850] _cell_length_c [6.3267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BeCdHg] _chemical_formula_sum '[Be1 Cd1 Hg1]' _cell_volume [55.5822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.9931 1 Cd Cd1 1 0.3333 0.6667 0.2972 1 Hg Hg2 1 0.6667 0.3333 0.7098 1 ]
agm006088990
Hg3PdTl4
data_[Tl8Hg6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2673] _cell_length_b [4.7606] _cell_length_c [29.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tl4Hg3Pd] _chemical_formula_sum '[Tl8 Hg6 Pd2]' _cell_volume [455.2376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0830 1 Tl Tl1 4 0.0000 0.0000 0.2205 1 Hg Hg2 4 0.0000 0.5000 0.1514 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
oqmd-2641837
AlFeTiY
data_[Y4Ti4Al4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4383] _cell_length_b [6.4383] _cell_length_c [6.4383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTiAlFe] _chemical_formula_sum '[Y4 Ti4 Al4 Fe4]' _cell_volume [266.8780] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Fe Fe3 4 0.2500 0.2500 0.2500 1 ]
agm001622182
Ca2CdHNi
data_[Ca2Cd1Ni1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1639] _cell_length_b [5.1639] _cell_length_c [3.6058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2CdNiH] _chemical_formula_sum '[Ca2 Cd1 Ni1 H1]' _cell_volume [96.1496] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm2000047501
RhSe2
data_[Rh12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3536] _cell_length_b [17.0459] _cell_length_c [19.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [RhSe2] _chemical_formula_sum '[Rh12 Se24]' _cell_volume [3503.1352] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 4 0.0209 0.4210 0.4786 1 Rh Rh1 4 0.1061 0.2674 0.4647 1 Rh Rh2 4 0.3425 0.2043 0.4632 1 Se Se3 4 0.0169 0.2712 0.6382 1 Se Se4 4 0.1404 0.3557 0.5585 1 Se Se5 4 0.1688 0.1586 0.3939 1 Se Se6 4 0.3154 0.0963 0.5332 1 Se Se7 4 0.4571 0.2960 0.5350 1 Se Se8 2 0.1620 0.5000 0.4113 1 Se Se9 2 0.2019 0.0000 0.4583 1 ]
oqmd-4141828
CeTc
data_[Ce1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4317] _cell_length_b [3.4317] _cell_length_c [4.5366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeTc] _chemical_formula_sum '[Ce1 Tc1]' _cell_volume [46.2674] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.6667 0.3333 0.5000 1 Tc Tc1 1 0.3333 0.6667 0.0000 1 ]
agm003763955
BiRuSm6
data_[Sm18Bi3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.9558] _cell_length_b [6.9558] _cell_length_c [20.4769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm6BiRu] _chemical_formula_sum '[Sm18 Bi3 Ru3]' _cell_volume [857.9956] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0073 0.3692 0.4090 1 Bi Bi1 3 -0.0000 0.0000 0.5000 1 Ru Ru2 3 0.0000 0.0000 0.0000 1 ]
oqmd-9898190
Al2Ce2GdMg3Tl
data_[Ce4Gd2Mg6Al4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6972] _cell_length_b [13.1260] _cell_length_c [7.6775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ce2GdMg3Al2Tl] _chemical_formula_sum '[Ce4 Gd2 Mg6 Al4 Tl2]' _cell_volume [473.3594] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.2157 0.2172 1 Gd Gd1 2 0.0000 0.0000 0.5706 1 Mg Mg2 4 0.5000 0.1234 0.8759 1 Mg Mg3 2 0.5000 0.0000 0.2472 1 Al Al4 4 0.5000 0.1627 0.5016 1 Tl Tl5 2 0.0000 0.0000 0.9927 1 ]
agm006017309
In3Se6Sn
data_[In6Sn2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.0757] _cell_length_b [3.9348] _cell_length_c [13.1308] _cell_angle_alpha [90.0000] _cell_angle_beta [116.8014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [In3SnSe6] _chemical_formula_sum '[In6 Sn2 Se12]' _cell_volume [556.8931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0621 0.2500 0.8665 1 In In1 2 0.2913 0.2500 0.5532 1 In In2 2 0.3451 0.7500 0.8027 1 Sn Sn3 2 0.2471 0.2500 0.2547 1 Se Se4 2 0.0395 0.2500 0.2860 1 Se Se5 2 0.1354 0.7500 0.0816 1 Se Se6 2 0.1596 0.7500 0.5899 1 Se Se7 2 0.3024 0.2500 0.9282 1 Se Se8 2 0.3595 0.7500 0.4291 1 Se Se9 2 0.4841 0.2500 0.7642 1 ]
oqmd-9005856
CuHoRbTe3
data_[Rb2Ho2Cu2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.2047] _cell_length_b [4.2353] _cell_length_c [10.4929] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1493] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbHoCuTe3] _chemical_formula_sum '[Rb2 Ho2 Cu2 Te6]' _cell_volume [413.8119] _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 2 0.2835 0.7500 0.2551 1 Ho Ho1 2 0.1786 0.2500 0.6455 1 Cu Cu2 2 0.4169 0.7500 0.9032 1 Te Te3 2 0.0263 0.2500 0.3270 1 Te Te4 2 0.3005 0.2500 0.9679 1 Te Te5 2 0.3908 0.7500 0.6440 1 ]
oqmd-6340899
Mn4NdPm3
data_[Pm6Nd2Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8915] _cell_length_b [5.8915] _cell_length_c [11.7512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm3NdMn4] _chemical_formula_sum '[Pm6 Nd2 Mn8]' _cell_volume [407.8780] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.2500 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Mn Mn3 4 0.0000 0.0000 0.2510 1 Mn Mn4 4 0.0000 0.5000 0.0000 1 ]
oqmd-4356256
LaTbW
data_[La4Tb4W4] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9613] _cell_length_b [6.9613] _cell_length_c [6.9613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTbW] _chemical_formula_sum '[La4 Tb4 W4]' _cell_volume [337.3469] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 W W2 4 0.2500 0.2500 0.2500 1 ]
oqmd-5148005
BInOP
data_[In2B2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.5831] _cell_length_b [5.8442] _cell_length_c [5.6197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [InBPO] _chemical_formula_sum '[In2 B2 P2 O2]' _cell_volume [117.6797] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.5000 0.3391 0.0351 1 B B1 2 0.0000 0.1700 0.4808 1 P P2 2 0.0000 0.1199 0.8194 1 O O3 2 0.5000 0.3004 0.4187 1 ]
agm001181540
CeNi4Os
data_[Ce4Ni16Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9201] _cell_length_b [6.9201] _cell_length_c [6.9201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeNi4Os] _chemical_formula_sum '[Ce4 Ni16 Os4]' _cell_volume [331.3934] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Ni Ni1 16 0.1232 0.1232 0.3768 1 Os Os2 4 0.2500 0.2500 0.7500 1 ]
agm003688422
Nd12Ni6Ru
data_[Nd36Ni18Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.3721] _cell_length_b [12.3721] _cell_length_c [12.1545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Nd12Ni6Ru] _chemical_formula_sum '[Nd36 Ni18 Ru3]' _cell_volume [1611.2229] _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 [ Nd Nd0 18 0.0205 0.2079 0.3909 1 Nd Nd1 18 0.0315 0.2015 0.8793 1 Ni Ni2 18 0.0389 0.2615 0.6482 1 Ru Ru3 3 0.0000 0.0000 0.0000 1 ]
agm002320528
Ir2PuSn2
data_[Pu2Sn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3572] _cell_length_b [4.3572] _cell_length_c [11.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pu(SnIr)2] _chemical_formula_sum '[Pu2 Sn4 Ir4]' _cell_volume [217.1680] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3768 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
agm001144629
Ac2CaNa
data_[Na1Ca1Ac2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4160] _cell_length_b [4.4160] _cell_length_c [8.7130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCaAc2] _chemical_formula_sum '[Na1 Ca1 Ac2]' _cell_volume [169.9107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Ac Ac2 2 0.0000 0.0000 0.2517 1 ]
agm002573440
InPZr3
data_[Zr3In1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8855] _cell_length_b [4.8855] _cell_length_c [4.8855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3InP] _chemical_formula_sum '[Zr3 In1 P1]' _cell_volume [116.6097] _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 [ Zr Zr0 3 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]