Datasets:
c-bone
/
lematerial_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringlengths
6
13
Reduced Formula
stringlengths
1
23
CIF
stringlengths
760
15.5k
oqmd-9799378
CdLiPdSn
data_[Li4Cd4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5799] _cell_length_b [6.5799] _cell_length_c [6.5799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCdSnPd] _chemical_formula_sum '[Li4 Cd4 Sn4 Pd4]' _cell_volume [284.8802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
agm004074323
InW2Y
data_[Y2In2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2447] _cell_length_b [2.8848] _cell_length_c [5.4098] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9633] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YInW2] _chemical_formula_sum '[Y2 In2 W4]' _cell_volume [157.9277] _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 2 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 W W2 4 0.2432 0.0000 0.2411 1 ]
agm004559518
K2PrSe4Zn2
data_[K4Pr2Zn4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0072] _cell_length_b [4.3287] _cell_length_c [8.0059] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Pr(ZnSe2)2] _chemical_formula_sum '[K4 Pr2 Zn4 Se8]' _cell_volume [519.3868] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1289 0.0000 0.5578 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1774 0.5000 0.9920 1 Se Se3 4 0.0253 0.5000 0.7595 1 Se Se4 4 0.2045 0.0000 0.1769 1 ]
agm003623751
CuPtTb2
data_[Tb4Cu2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5631] _cell_length_b [4.5111] _cell_length_c [7.5466] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb2CuPt] _chemical_formula_sum '[Tb4 Cu2 Pt2]' _cell_volume [178.1091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2210 0.2500 0.4338 1 Tb Tb1 2 0.2246 0.2500 0.9277 1 Cu Cu2 2 0.3420 0.7500 0.2089 1 Pt Pt3 2 0.3437 0.7500 0.7125 1 ]
agm004645768
NpTe6Tl3V2
data_[Np2Tl6V4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9615] _cell_length_b [12.5689] _cell_length_c [8.9452] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7373] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NpTl3(VTe3)2] _chemical_formula_sum '[Np2 Tl6 V4 Te12]' _cell_volume [753.3525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.3415 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 V V3 4 0.0000 0.3318 0.0000 1 Te Te4 8 0.1101 0.1794 0.8089 1 Te Te5 4 0.0669 0.5000 0.8136 1 ]
agm005068884
BaCuO6Pa
data_[Ba4Pa4Cu4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.1800] _cell_length_b [7.4837] _cell_length_c [9.4241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaPaCuO6] _chemical_formula_sum '[Ba4 Pa4 Cu4 O24]' _cell_volume [506.3916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2500 0.5883 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 O O3 16 0.2254 0.0642 0.3906 1 O O4 4 0.0000 0.2500 0.1728 1 O O5 4 0.0000 0.2500 0.8799 1 ]
agm005775935
BiPa2Si
data_[Pa4Si2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5455] _cell_length_b [4.4419] _cell_length_c [8.1833] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa2SiBi] _chemical_formula_sum '[Pa4 Si2 Bi2]' _cell_volume [200.2243] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0538 0.0000 0.2896 1 Si Si1 2 0.0000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 ]
agm004618586
As6CeSc3Th2
data_[Ce2Th4Sc6As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6832] _cell_length_b [4.0958] _cell_length_c [8.0898] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3021] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeTh2(ScAs2)3] _chemical_formula_sum '[Ce2 Th4 Sc6 As12]' _cell_volume [572.4613] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Th Th1 4 0.1660 0.0000 0.3326 1 Sc Sc2 4 0.1665 0.0000 0.8336 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 As As4 4 0.0053 0.0000 0.7391 1 As As5 4 0.1615 0.5000 0.5970 1 As As6 4 0.1713 0.5000 0.0698 1 ]
oqmd-5030860
NNdOW
data_[Nd2W2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4548] _cell_length_b [4.4548] _cell_length_c [5.7764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NdWNO] _chemical_formula_sum '[Nd2 W2 N2 O2]' _cell_volume [114.6327] _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 0.5000 1 W W1 2 0.0000 0.5000 0.0023 1 N N2 2 0.0000 0.5000 0.3323 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004963370
BeCl6K2Pb
data_[K6Be3Pb3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.3529] _cell_length_b [7.3529] _cell_length_c [22.3279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [K2BePbCl6] _chemical_formula_sum '[K6 Be3 Pb3 Cl18]' _cell_volume [1045.4445] _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 0.4835 1 K K1 3 0.0000 0.0000 0.9748 1 Be Be2 3 0.0000 0.0000 0.7429 1 Pb Pb3 3 0.0000 0.0000 0.1812 1 Cl Cl4 9 0.0068 0.6329 0.9080 1 Cl Cl5 9 0.0282 0.2764 0.7436 1 ]
agm001911330
CePuRuSn
data_[Ce4Pu4Sn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9935] _cell_length_b [6.9935] _cell_length_c [6.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePuSnRu] _chemical_formula_sum '[Ce4 Pu4 Sn4 Ru4]' _cell_volume [342.0428] _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 Pu Pu1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
agm005823232
BaTe4Tm
data_[Ba2Tm2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.9693] _cell_length_b [6.9693] _cell_length_c [8.3799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [BaTmTe4] _chemical_formula_sum '[Ba2 Tm2 Te8]' _cell_volume [407.0276] _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 0.5000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.1527 0.3473 0.7891 1 ]
agm001833034
NPmSn
data_[Pm2Sn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4876] _cell_length_b [3.4876] _cell_length_c [11.4975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmSnN] _chemical_formula_sum '[Pm2 Sn2 N2]' _cell_volume [139.8459] _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 2 0.0000 0.0000 0.7419 1 Sn Sn1 2 0.0000 0.0000 0.0325 1 N N2 2 0.0000 0.0000 0.2256 1 ]
agm005785817
CeNd14Pr
data_[Ce1Pr1Nd14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.3498] _cell_length_b [7.3498] _cell_length_c [10.4094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CePrNd14] _chemical_formula_sum '[Ce1 Pr1 Nd14]' _cell_volume [562.3138] _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 0.0000 0.0000 0.0000 1 Pr Pr1 1 0.5000 0.5000 0.0000 1 Nd Nd2 8 0.2479 0.2479 0.2486 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 Nd Nd4 2 0.0000 0.5000 0.5000 1 Nd Nd5 1 0.0000 0.0000 0.5000 1 Nd Nd6 1 0.5000 0.5000 0.5000 1 ]
agm004872748
GaHg2PbSe4
data_[Ga4Hg8Pb4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [8.4723] _cell_length_b [10.1154] _cell_length_c [11.3384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [GaHg2PbSe4] _chemical_formula_sum '[Ga4 Hg8 Pb4 Se16]' _cell_volume [971.7050] _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 [ Ga Ga0 4 0.0000 0.0000 0.5027 1 Hg Hg1 8 0.2500 0.2500 0.2347 1 Pb Pb2 4 0.0000 0.0000 0.9681 1 Se Se3 8 0.0000 0.2082 0.3945 1 Se Se4 8 0.2352 0.0000 0.6352 1 ]
agm001408176
AlCaDyHo
data_[Ca4Dy4Ho4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6002] _cell_length_b [7.6002] _cell_length_c [7.6002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaDyHoAl] _chemical_formula_sum '[Ca4 Dy4 Ho4 Al4]' _cell_volume [439.0166] _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 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.0000 0.5000 1 Al Al3 4 0.2500 0.2500 0.7500 1 ]
agm003955503
PtTcZr2
data_[Zr4Tc2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9830] _cell_length_b [3.9830] _cell_length_c [9.2714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Zr2TcPt] _chemical_formula_sum '[Zr4 Tc2 Pt2]' _cell_volume [147.0864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.7500 1 Tc Tc2 2 0.0000 0.5000 0.2500 1 Pt Pt3 2 0.0000 0.0000 0.5000 1 ]
agm002048384
CCuPSn
data_[Cu2Sn2P2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.9268] _cell_length_b [3.8276] _cell_length_c [13.0374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CuSnPC] _chemical_formula_sum '[Cu2 Sn2 P2 C2]' _cell_volume [146.0547] _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 0.5000 0.0000 0.1158 1 Sn Sn1 2 0.0000 0.0000 0.7049 1 P P2 2 0.5000 0.0000 0.9440 1 C C3 2 0.0000 0.0000 0.8724 1 ]
oqmd-2021887
C2Y
data_[Y2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6766] _cell_length_b [3.6766] _cell_length_c [6.1936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YC2] _chemical_formula_sum '[Y2 C4]' _cell_volume [83.7209] _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 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.3948 1 ]
agm003289741
Ga4Sm3
data_[Sm6Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1928] _cell_length_b [4.3484] _cell_length_c [18.5955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm3Ga4] _chemical_formula_sum '[Sm6 Ga8]' _cell_volume [339.0320] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.1842 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.3563 1 Ga Ga3 4 0.0000 0.5000 0.0661 1 ]
agm002416693
Be3GaNi
data_[Be3Ga1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0021] _cell_length_b [4.0021] _cell_length_c [4.0021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3GaNi] _chemical_formula_sum '[Be3 Ga1 Ni1]' _cell_volume [64.0990] _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 3 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
agm001192831
Ce5Y
data_[Ce10Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7732] _cell_length_b [14.4861] _cell_length_c [4.7980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce5Y] _chemical_formula_sum '[Ce10 Y2]' _cell_volume [331.7558] _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 0.1683 0.5000 1 Ce Ce1 4 0.0000 0.3281 0.0000 1 Ce Ce2 2 0.0000 0.5000 0.5000 1 Y Y3 2 0.0000 0.0000 0.0000 1 ]
agm005204622
CeGePtTb
data_[Tb2Ce2Ge2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5700] _cell_length_b [4.5700] _cell_length_c [10.4411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbCeGePt] _chemical_formula_sum '[Tb2 Ce2 Ge2 Pt2]' _cell_volume [218.0580] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.5000 1 Ce Ce1 2 0.0000 0.5000 0.8374 1 Ge Ge2 2 0.0000 0.5000 0.1097 1 Pt Pt3 2 0.0000 0.5000 0.3407 1 ]
agm003571336
Pd6Pt3Sn
data_[Sn2Pd12Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.8327] _cell_length_b [4.0112] _cell_length_c [8.9881] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sn(Pd2Pt)3] _chemical_formula_sum '[Sn2 Pd12 Pt6]' _cell_volume [318.3383] _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 [ Sn Sn0 2 0.4332 0.2500 0.6237 1 Pd Pd1 2 0.1398 0.2500 0.7037 1 Pd Pd2 2 0.1548 0.7500 0.2036 1 Pd Pd3 2 0.2489 0.2500 0.0062 1 Pd Pd4 2 0.2567 0.7500 0.5017 1 Pd Pd5 2 0.3410 0.7500 0.8085 1 Pd Pd6 2 0.3610 0.2500 0.3105 1 Pt Pt7 2 0.0450 0.7500 0.9025 1 Pt Pt8 2 0.0507 0.2500 0.4016 1 Pt Pt9 2 0.4511 0.7500 0.0960 1 ]
agm001549908
Ba2NaRbTc
data_[Rb1Ba2Na1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.8629] _cell_length_b [6.8629] _cell_length_c [5.4998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBa2NaTc] _chemical_formula_sum '[Rb1 Ba2 Na1 Tc1]' _cell_volume [259.0322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.0000 0.5000 0.0000 1 Na Na2 1 0.0000 0.0000 0.5000 1 Tc Tc3 1 0.5000 0.5000 0.5000 1 ]
agm005168097
Ge2NdPt5Zn
data_[Nd1Zn1Ge2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2592] _cell_length_b [4.2592] _cell_length_c [9.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdZnGe2Pt5] _chemical_formula_sum '[Nd1 Zn1 Ge2 Pt5]' _cell_volume [164.7574] _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 [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.5000 0.5000 0.1298 1 Pt Pt3 4 0.0000 0.5000 0.2646 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm003729968
AgIn3Sn
data_[In12Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7818] _cell_length_b [9.1240] _cell_length_c [6.5870] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In3AgSn] _chemical_formula_sum '[In12 Ag4 Sn4]' _cell_volume [535.4074] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2081 0.2923 0.7200 1 In In1 4 0.0461 0.5000 0.2724 1 Ag Ag2 4 0.2372 0.0000 0.8764 1 Sn Sn3 4 0.0749 0.0000 0.3176 1 ]
agm003958929
PbPtSc2
data_[Sc2Pt1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4591] _cell_length_b [4.2999] _cell_length_c [6.0481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sc2PtPb] _chemical_formula_sum '[Sc2 Pt1 Pb1]' _cell_volume [89.9588] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9487 1 Sc Sc1 1 0.5000 0.5000 0.2580 1 Pt Pt2 1 0.5000 0.5000 0.8281 1 Pb Pb3 1 0.0000 0.0000 0.4652 1 ]
agm001127172
AgPaSn2
data_[Pa1Ag1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5781] _cell_length_b [3.5781] _cell_length_c [7.4355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaAgSn2] _chemical_formula_sum '[Pa1 Ag1 Sn2]' _cell_volume [95.1953] _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 [ Pa Pa0 1 0.5000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.2787 1 ]
agm2000094527
CdSe3Zn2
data_[Zn4Cd2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.8384] _cell_length_b [11.6839] _cell_length_c [17.0258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Zn2CdSe3] _chemical_formula_sum '[Zn4 Cd2 Se6]' _cell_volume [1360.3413] _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 0.4333 0.1605 0.4948 1 Cd Cd1 2 0.4135 0.5000 0.4942 1 Se Se2 4 0.1063 0.1767 0.5451 1 Se Se3 2 0.0719 0.5000 0.4261 1 ]
agm004373777
CaPtRe
data_[Ca2Re2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.8997] _cell_length_b [2.8997] _cell_length_c [13.1270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaRePt] _chemical_formula_sum '[Ca2 Re2 Pt2]' _cell_volume [110.3732] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9992 1 Re Re1 2 0.0000 0.0000 0.6847 1 Pt Pt2 2 0.0000 0.0000 0.3161 1 ]
agm006134956
AcEr5Tm6
data_[Ac2Er10Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1261] _cell_length_b [10.6056] _cell_length_c [11.7043] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0458] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcEr5Tm6] _chemical_formula_sum '[Ac2 Er10 Tm12]' _cell_volume [748.7756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Er Er1 4 0.0000 0.1670 0.5000 1 Er Er2 4 0.0000 0.3334 0.0000 1 Er Er3 2 0.0000 0.5000 0.5000 1 Tm Tm4 8 0.2468 0.3317 0.7451 1 Tm Tm5 4 0.2483 0.5000 0.2551 1 ]
agm003686970
Er6Ho12Pr
data_[Pr3Ho36Er18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.8077] _cell_length_b [11.8077] _cell_length_c [15.0878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr(Ho2Er)6] _chemical_formula_sum '[Pr3 Ho36 Er18]' _cell_volume [1821.7507] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Ho Ho1 18 0.0187 0.8356 0.1918 1 Ho Ho2 18 0.0404 0.8511 0.4158 1 Er Er3 18 0.0081 0.4221 0.6785 1 ]
agm005886622
Pb2Pd9Pr
data_[Pr1Pd9Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1612] _cell_length_b [4.1612] _cell_length_c [12.3659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrPd9Pb2] _chemical_formula_sum '[Pr1 Pd9 Pb2]' _cell_volume [214.1197] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.5000 0.1736 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.3377 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pb Pb5 2 0.0000 0.0000 0.3360 1 ]
agm004498209
F12K2Mg3Np
data_[K6Mg9Np3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4403] _cell_length_b [7.4403] _cell_length_c [16.4571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Mg3NpF12] _chemical_formula_sum '[K6 Mg9 Np3 F36]' _cell_volume [788.9759] _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 6 0.0000 0.0000 0.3895 1 Mg Mg1 9 0.0000 0.5000 0.5000 1 Np Np2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0049 0.5024 0.3763 1 F F4 18 0.0863 0.5432 0.8132 1 ]
agm003573482
La3Se6Ti
data_[La12Ti4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.6630] _cell_length_b [14.5016] _cell_length_c [7.1009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [La3TiSe6] _chemical_formula_sum '[La12 Ti4 Se24]' _cell_volume [1200.9960] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1824 0.0995 0.4780 1 La La1 4 0.0000 0.3990 0.4008 1 Ti Ti2 4 0.0000 0.1966 0.0246 1 Se Se3 8 0.1618 0.4752 0.6900 1 Se Se4 8 0.1639 0.2634 0.1909 1 Se Se5 4 0.0000 0.0383 0.1664 1 Se Se6 4 0.0000 0.2194 0.6758 1 ]
agm002842843
Ga2KMo
data_[K4Ga8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.4665] _cell_length_b [5.4665] _cell_length_c [17.3100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [KGa2Mo] _chemical_formula_sum '[K4 Ga8 Mo4]' _cell_volume [517.2587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.0000 0.2500 0.1250 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
agm004874116
AcO8Se2V
data_[Ac2V2Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2351] _cell_length_b [5.1302] _cell_length_c [5.5957] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcV(SeO4)2] _chemical_formula_sum '[Ac2 V2 Se4 O16]' _cell_volume [358.3897] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.5000 1 V V1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.1925 0.5000 0.1695 1 O O3 8 0.1030 0.2619 0.2133 1 O O4 4 0.0579 0.0000 0.7580 1 O O5 4 0.1771 0.5000 0.8583 1 ]
oqmd-3149721
CrLuYb
data_[Yb4Lu4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0884] _cell_length_b [7.0884] _cell_length_c [7.0884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbLuCr] _chemical_formula_sum '[Yb4 Lu4 Cr4]' _cell_volume [356.1662] _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 [ Yb Yb0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 ]
agm004544636
La2Pm2Pt2Rh
data_[La4Pm4Pt4Rh2] 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 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3236] _cell_length_b [3.9948] _cell_length_c [7.7530] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pm2Pt2Rh] _chemical_formula_sum '[La4 Pm4 Pt4 Rh2]' _cell_volume [397.2498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0325 0.5000 0.7632 1 Pm Pm1 4 0.2149 0.0000 0.2795 1 Pt Pt2 4 0.1190 0.0000 0.5500 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 ]
agm001204306
Bi2ErPa
data_[Er1Pa1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3913] _cell_length_b [5.3913] _cell_length_c [3.9058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErPaBi2] _chemical_formula_sum '[Er1 Pa1 Bi2]' _cell_volume [113.5284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.5000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 ]
agm002392131
AlINb3
data_[Nb3Al1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8492] _cell_length_b [4.8492] _cell_length_c [4.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nb3AlI] _chemical_formula_sum '[Nb3 Al1 I1]' _cell_volume [114.0249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
agm005206895
PmPrRhSn
data_[Pm2Pr2Sn2Rh2] 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 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2926] _cell_length_b [4.4517] _cell_length_c [11.2023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PmPrSnRh] _chemical_formula_sum '[Pm2 Pr2 Sn2 Rh2]' _cell_volume [214.0710] _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 0.8446 1 Pm Pm1 2 0.5000 0.0000 0.1370 1 Sn Sn2 2 0.5000 0.0000 0.4294 1 Rh Rh3 2 0.0000 0.0000 0.5890 1 ]
agm003696444
In6NaO8
data_[Na3In18O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3240] _cell_length_b [7.3240] _cell_length_c [16.4315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaIn6O8] _chemical_formula_sum '[Na3 In18 O24]' _cell_volume [763.3129] _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 [ Na Na0 3 0.0000 0.0000 0.0000 1 In In1 18 0.0028 0.5014 0.9070 1 O O2 18 0.0061 0.5030 0.7731 1 O O3 6 0.0000 0.0000 0.2737 1 ]
agm002115631
AlOSn
data_[Al2Sn2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.2644] _cell_length_b [3.7274] _cell_length_c [9.0079] _cell_angle_alpha [81.7895] _cell_angle_beta [86.7706] _cell_angle_gamma [89.7856] _symmetry_Int_Tables_number [2] _chemical_formula_structural [AlSnO] _chemical_formula_sum '[Al2 Sn2 O2]' _cell_volume [108.3098] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.2652 0.7828 0.9099 1 Sn Sn1 2 0.3958 0.2717 0.3747 1 O O2 2 0.2502 0.2573 0.9761 1 ]
mp-1197197
H2O8P2Th
data_[Th8P16H16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.7568] _cell_length_b [9.5769] _cell_length_c [19.5321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [ThP2(HO4)2] _chemical_formula_sum '[Th8 P16 H16 O64]' _cell_volume [1638.0211] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.0142 0.1335 0.6276 1 P P1 8 0.0855 0.5138 0.6873 1 P P2 8 0.2372 0.5955 0.4665 1 H H3 8 0.0208 0.0811 0.8557 1 H H4 8 0.1355 0.0070 0.9917 1 O O5 8 0.0440 0.5473 0.7618 1 O O6 8 0.0569 0.6225 0.1004 1 O O7 8 0.0694 0.1446 0.1716 1 O O8 8 0.1443 0.7226 0.4452 1 O O9 8 0.1469 0.1268 0.5234 1 O O10 8 0.1849 0.0216 0.4048 1 O O11 8 0.1880 0.7403 0.3085 1 O O12 8 0.2438 0.5654 0.6672 1 ]
agm005117755
CLiTb2
data_[Li3Tb6C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5459] _cell_length_b [3.5459] _cell_length_c [26.6577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiTb2C] _chemical_formula_sum '[Li3 Tb6 C3]' _cell_volume [290.2678] _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 0.5005 1 Tb Tb1 3 0.0000 0.0000 0.0513 1 Tb Tb2 3 0.0000 0.0000 0.2819 1 C C3 3 0.0000 0.0000 0.6663 1 ]
oqmd-6357404
DyO2SY
data_[Dy1Y1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7933] _cell_length_b [3.7933] _cell_length_c [6.5861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [DyYSO2] _chemical_formula_sum '[Dy1 Y1 S1 O2]' _cell_volume [82.0731] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.2826 1 Y Y1 1 0.6667 0.3333 0.7188 1 S S2 1 0.3333 0.6667 0.0002 1 O O3 1 0.0000 0.0000 0.6289 1 O O4 1 0.6667 0.3333 0.3695 1 ]
oqmd-5101783
AsLiOSn
data_[Li2Sn2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7178] _cell_length_b [3.7178] _cell_length_c [9.2023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiSnAsO] _chemical_formula_sum '[Li2 Sn2 As2 O2]' _cell_volume [127.1978] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.8659 1 As As2 2 0.0000 0.5000 0.2992 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm003540548
Ce2Co9Tb
data_[Tb3Ce6Co27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9098] _cell_length_b [4.9098] _cell_length_c [24.8103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbCe2Co9] _chemical_formula_sum '[Tb3 Ce6 Co27]' _cell_volume [517.9433] _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 3 0.0000 0.0000 0.0000 1 Ce Ce1 6 0.0000 0.0000 0.1399 1 Co Co2 18 0.0023 0.5011 0.0799 1 Co Co3 6 0.0000 0.0000 0.3326 1 Co Co4 3 -0.0000 -0.0000 0.5000 1 ]
agm001511992
As2NiPPd
data_[Ni1As2P1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7989] _cell_length_b [4.7989] _cell_length_c [4.0713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiAs2PPd] _chemical_formula_sum '[Ni1 As2 P1 Pd1]' _cell_volume [93.7588] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
agm005568549
Dy2Nd7Pr2
data_[Pr4Nd14Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5040] _cell_length_b [8.6096] _cell_length_c [13.9504] _cell_angle_alpha [96.8981] _cell_angle_beta [93.8578] _cell_angle_gamma [96.8464] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pr2Nd7Dy2] _chemical_formula_sum '[Pr4 Nd14 Dy4]' _cell_volume [767.3527] _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 0.1353 0.7320 0.0210 1 Pr Pr1 2 0.2542 0.9787 0.5398 1 Nd Nd2 2 0.1008 0.3129 0.6420 1 Nd Nd3 2 0.1291 0.9885 0.8217 1 Nd Nd4 2 0.3551 0.8924 0.2665 1 Nd Nd5 2 0.3566 0.1390 0.0693 1 Nd Nd6 2 0.3630 0.4100 0.8859 1 Nd Nd7 2 0.3764 0.6853 0.7099 1 Nd Nd8 2 0.3906 0.6302 0.4455 1 Dy Dy9 2 0.1364 0.2586 0.3897 1 Dy Dy10 2 0.1453 0.4603 0.1962 1 ]
agm2000098263
As2Mg2Mn
data_[Mg2Mn1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3919] _cell_length_b [4.3324] _cell_length_c [18.7210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mg2MnAs2] _chemical_formula_sum '[Mg2 Mn1 As2]' _cell_volume [275.1108] _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 2 0.0000 0.0000 0.4050 1 Mn Mn1 1 0.0000 0.5000 0.5000 1 As As2 2 0.5000 0.5000 0.4006 1 ]
agm005290836
F11Li3Ni5O
data_[Li3Ni5O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3582] _cell_length_b [5.4682] _cell_length_c [9.0797] _cell_angle_alpha [97.3581] _cell_angle_beta [100.1141] _cell_angle_gamma [116.0399] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li3Ni5OF11] _chemical_formula_sum '[Li3 Ni5 O1 F11]' _cell_volume [228.8945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0506 0.5099 0.5049 1 Li Li1 1 0.5621 0.4587 0.6638 1 Li Li2 1 0.8821 0.2843 0.1382 1 Ni Ni3 1 0.2685 0.7417 0.8473 1 Ni Ni4 1 0.3169 0.2803 0.0037 1 Ni Ni5 1 0.3550 0.8549 0.1838 1 Ni Ni6 1 0.8278 0.0253 0.6283 1 Ni Ni7 1 0.9192 0.8839 0.3441 1 O O8 1 0.5022 0.0485 0.0290 1 F F9 1 0.0209 0.9590 0.8172 1 F F10 1 0.0783 0.5012 0.0071 1 F F11 1 0.1026 0.6340 0.3145 1 F F12 1 0.1084 0.0793 0.1888 1 F F13 1 0.1837 0.1975 0.5356 1 F F14 1 0.4273 0.8201 0.6557 1 F F15 1 0.4671 0.5024 0.8531 1 F F16 1 0.5674 0.6159 0.1839 1 F F17 1 0.6927 0.0973 0.3794 1 F F18 1 0.7644 0.6703 0.5030 1 F F19 1 0.9030 0.4102 0.6937 1 ]
agm004393344
CdReTa2
data_[Ta4Cd2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0141] _cell_length_b [7.1483] _cell_length_c [3.2722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ta2CdRe] _chemical_formula_sum '[Ta4 Cd2 Re2]' _cell_volume [140.6760] _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 [ Ta Ta0 4 0.2500 0.2500 0.0000 1 Cd Cd1 2 0.0000 0.5000 0.5000 1 Re Re2 2 0.0000 0.0000 0.5000 1 ]
oqmd-3343732
GeNaRhSi
data_[Na4Si4Ge4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3511] _cell_length_b [6.3511] _cell_length_c [6.3511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaSiGeRh] _chemical_formula_sum '[Na4 Si4 Ge4 Rh4]' _cell_volume [256.1848] _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 0.2500 0.2500 0.2500 1 Si Si1 4 0.2500 0.2500 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
oqmd-6489967
Au2CaCdLi
data_[Li2Ca2Cd2Au4] 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 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0490] _cell_length_b [4.0490] _cell_length_c [13.2990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiCaCdAu2] _chemical_formula_sum '[Li2 Ca2 Cd2 Au4]' _cell_volume [218.0249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7500 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.2500 1 Au Au3 4 0.0000 0.0000 0.3965 1 ]
agm002948434
Cu2ITi2
data_[Ti4Cu4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8607] _cell_length_b [3.8607] _cell_length_c [12.6521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti2Cu2I] _chemical_formula_sum '[Ti4 Cu4 I2]' _cell_volume [188.5780] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.5000 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.3973 1 I I2 2 0.0000 0.0000 0.0000 1 ]
agm005026935
LiN3ReSr
data_[Sr4Li4Re4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1331] _cell_length_b [6.8508] _cell_length_c [7.3180] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9213] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrLiReN3] _chemical_formula_sum '[Sr4 Li4 Re4 N12]' _cell_volume [400.7772] _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 0.2059 0.5000 0.2495 1 Li Li1 4 0.0000 0.3386 0.5000 1 Re Re2 4 0.0538 0.0000 0.2101 1 N N3 8 0.0488 0.2138 0.7689 1 N N4 4 0.2242 0.5000 0.6131 1 ]
agm005491741
Al7Cl
data_[Al28Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3423] _cell_length_b [8.3423] _cell_length_c [8.3423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Al7Cl] _chemical_formula_sum '[Al28 Cl4]' _cell_volume [580.5673] _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 24 0.0000 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
oqmd-6632356
Au2GaGeLi4
data_[Li4Ga1Ge1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3943] _cell_length_b [4.3943] _cell_length_c [6.2132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li4GaGeAu2] _chemical_formula_sum '[Li4 Ga1 Ge1 Au2]' _cell_volume [119.9762] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7509 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Au Au5 2 0.0000 0.5000 0.2512 1 ]
agm2000145299
BiBr6Mn
data_[Mn1Bi1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.0320] _cell_length_b [7.0320] _cell_length_c [18.0734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [MnBiBr6] _chemical_formula_sum '[Mn1 Bi1 Br6]' _cell_volume [773.9838] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Bi Bi1 1 0.6667 0.3333 0.5000 1 Br Br2 6 0.2983 0.0099 0.5850 1 ]
agm004784277
AcN4Pu2Tc
data_[Ac4Pu8Tc4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5108] _cell_length_b [11.8767] _cell_length_c [11.9470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcPu2TcN4] _chemical_formula_sum '[Ac4 Pu8 Tc4 N16]' _cell_volume [498.1498] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0907 0.7500 1 Pu Pu1 8 0.0000 0.3685 0.5477 1 Tc Tc2 4 0.0000 0.1683 0.2500 1 N N3 8 0.0000 0.2550 0.1070 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4253 0.7500 1 ]
agm005661322
Ac2La5Tm6
data_[Ac4La10Tm12] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.9422] _cell_length_b [20.9978] _cell_length_c [3.6688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ac2La5Tm6] _chemical_formula_sum '[Ac4 La10 Tm12]' _cell_volume [919.9790] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0679 0.2052 0.5000 1 Ac Ac1 4 0.1894 0.7664 0.0000 1 La La2 4 0.1985 0.9342 0.5000 1 La La3 2 0.0000 0.5000 0.5000 1 Tm Tm4 4 0.0537 0.3550 0.0000 1 Tm Tm5 4 0.0722 0.0654 0.0000 1 Tm Tm6 4 0.1943 0.6159 0.5000 1 ]
agm001811193
Cd2CuNb
data_[Nb1Cd2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9578] _cell_length_b [2.9578] _cell_length_c [8.1252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbCd2Cu] _chemical_formula_sum '[Nb1 Cd2 Cu1]' _cell_volume [71.0819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.2271 1 Cu Cu2 1 0.5000 0.5000 0.0000 1 ]
agm2000022670
N2Re
data_[Re4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8593] _cell_length_b [9.5138] _cell_length_c [19.9500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [ReN2] _chemical_formula_sum '[Re4 N8]' _cell_volume [732.5035] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.0000 0.8921 1 Re Re1 2 0.0000 0.5000 0.0179 1 N N2 4 0.0000 0.4387 0.9114 1 N N3 2 0.0000 0.0000 0.9872 1 N N4 2 0.0000 0.5000 0.1241 1 ]
agm001835669
AgGdTm
data_[Gd2Tm2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5944] _cell_length_b [3.5944] _cell_length_c [12.3640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdTmAg] _chemical_formula_sum '[Gd2 Tm2 Ag2]' _cell_volume [159.7410] _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 [ Gd Gd0 2 0.0000 0.0000 0.0132 1 Tm Tm1 2 0.0000 0.0000 0.3127 1 Ag Ag2 2 0.0000 0.0000 0.6740 1 ]
oqmd-3183284
AuGaMnRh
data_[Mn4Ga4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2516] _cell_length_b [6.2516] _cell_length_c [6.2516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnGaRhAu] _chemical_formula_sum '[Mn4 Ga4 Rh4 Au4]' _cell_volume [244.3317] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
oqmd-6462966
CuDyGe2Rh
data_[Dy2Cu2Ge4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1224] _cell_length_b [4.1224] _cell_length_c [10.2955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [DyCuGe2Rh] _chemical_formula_sum '[Dy2 Cu2 Ge4 Rh2]' _cell_volume [174.9650] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.5000 0.6297 1 Rh Rh3 2 0.0000 0.0000 0.5000 1 ]
agm003488504
Cd2Pd6Sb
data_[Cd4Sb2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3138] _cell_length_b [7.6466] _cell_length_c [2.9942] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd2SbPd6] _chemical_formula_sum '[Cd4 Sb2 Pd12]' _cell_volume [321.5026] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1656 0.5000 0.6408 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.1662 0.1891 0.1516 1 Pd Pd3 4 0.0000 0.2999 0.5000 1 ]
agm003659305
AlCe4Ru5
data_[Ce8Al2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [8.4622] _cell_length_b [8.4622] _cell_length_c [5.5441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Ce4AlRu5] _chemical_formula_sum '[Ce8 Al2 Ru10]' _cell_volume [397.0099] _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 8 0.0935 0.6981 0.4826 1 Al Al1 2 0.0000 0.0000 0.1644 1 Ru Ru2 8 0.0694 0.7458 0.9492 1 Ru Ru3 2 0.0000 0.0000 0.6185 1 ]
agm004234738
AgLiTa2
data_[Li1Ta2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8054] _cell_length_b [2.8054] _cell_length_c [8.9297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiTa2Ag] _chemical_formula_sum '[Li1 Ta2 Ag1]' _cell_volume [70.2805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.7331 1 Ta Ta1 1 0.0000 0.0000 0.0031 1 Ta Ta2 1 0.5000 0.5000 0.2554 1 Ag Ag3 1 0.0000 0.0000 0.5083 1 ]
oqmd-6139522
Au4Nd2Si4Tb
data_[Tb2Nd4Si8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2272] _cell_length_b [4.2875] _cell_length_c [25.1356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TbNd2(SiAu)4] _chemical_formula_sum '[Tb2 Nd4 Si8 Au8]' _cell_volume [455.5639] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.5000 0.1475 1 Si Si2 4 0.0000 0.0000 0.4534 1 Si Si3 4 0.0000 0.5000 0.3094 1 Au Au4 4 0.0000 0.0000 0.2502 1 Au Au5 4 0.0000 0.5000 0.4071 1 ]
agm002516101
Li3NaZn
data_[Na1Li3Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0239] _cell_length_b [5.0239] _cell_length_c [5.0239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaLi3Zn] _chemical_formula_sum '[Na1 Li3 Zn1]' _cell_volume [126.8044] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Li Li1 3 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 ]
agm004730319
Ac4Pm3PrS8
data_[Ac12Pm9Pr3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3392] _cell_length_b [8.3392] _cell_length_c [20.5590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac4Pm3PrS8] _chemical_formula_sum '[Ac12 Pm9 Pr3 S24]' _cell_volume [1238.1596] _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 9 0.0000 0.5000 0.0000 1 Ac Ac1 3 -0.0000 -0.0000 0.0000 1 Pm Pm2 9 0.0000 0.5000 0.5000 1 Pr Pr3 3 0.0000 0.0000 0.5000 1 S S4 18 0.0031 0.5016 0.7555 1 S S5 6 0.0000 0.0000 0.2438 1 ]
agm002670974
FGaNi2
data_[Ga4Ni8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6572] _cell_length_b [5.6572] _cell_length_c [5.6572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaNi2F] _chemical_formula_sum '[Ga4 Ni8 F4]' _cell_volume [181.0513] _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 [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm003525618
Co2ErTm8
data_[Er2Tm16Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3217] _cell_length_b [7.8701] _cell_length_c [6.3042] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2316] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er(Tm4Co)2] _chemical_formula_sum '[Er2 Tm16 Co4]' _cell_volume [611.1951] _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 2 0.0000 0.0000 0.0000 1 Tm Tm1 8 0.1559 0.2891 0.1875 1 Tm Tm2 4 0.1157 0.5000 0.7056 1 Tm Tm3 4 0.1364 0.0000 0.5746 1 Co Co4 4 0.2149 0.0000 0.0033 1 ]
agm004562310
ErHo2Pm4Tb2
data_[Tb4Pm8Ho4Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2340] _cell_length_b [5.0719] _cell_length_c [8.0091] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Pm4Ho2Er] _chemical_formula_sum '[Tb4 Pm8 Ho4 Er2]' _cell_volume [586.8290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1114 0.0000 0.6695 1 Pm Pm1 4 0.0545 0.5000 0.3313 1 Pm Pm2 4 0.2224 0.0000 0.3319 1 Ho Ho3 4 0.1667 0.5000 0.9998 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]
oqmd-3953484
HgNOTl
data_[Tl2Hg2N2O2] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.7236] _cell_length_b [6.4559] _cell_length_c [6.0430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [TlHgNO] _chemical_formula_sum '[Tl2 Hg2 N2 O2]' _cell_volume [145.2675] _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 0.5000 0.3275 0.9957 1 Hg Hg1 2 0.0000 0.1482 0.5087 1 N N2 2 0.0000 0.1785 0.8806 1 O O3 2 0.5000 0.3445 0.3690 1 ]
agm003687192
Ac6GeS12
data_[Ac18Ge3S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.6287] _cell_length_b [12.6287] _cell_length_c [12.0396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ac6GeS12] _chemical_formula_sum '[Ac18 Ge3 S36]' _cell_volume [1662.8774] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 18 0.0585 0.7872 0.6511 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 S S2 18 0.0439 0.8180 0.4040 1 S S3 18 0.0518 0.8632 0.8927 1 ]
agm002409421
B3CaTi
data_[Ca1Ti1B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2546] _cell_length_b [4.2546] _cell_length_c [4.2546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaTiB3] _chemical_formula_sum '[Ca1 Ti1 B3]' _cell_volume [77.0151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 B B2 3 0.0000 0.0000 0.5000 1 ]
agm005663673
Na4Rb3Tl2
data_[Rb12Na16Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1685] _cell_length_b [12.3483] _cell_length_c [9.1776] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb3(Na2Tl)2] _chemical_formula_sum '[Rb12 Na16 Tl8]' _cell_volume [1747.5236] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1192 0.0980 0.1517 1 Rb Rb1 4 0.0000 0.4331 0.2500 1 Na Na2 8 0.1163 0.2727 0.6768 1 Na Na3 8 0.1996 0.4041 0.0647 1 Tl Tl4 8 0.2349 0.3620 0.4307 1 ]
agm006071583
Mg3PmZn4
data_[Pm1Mg3Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6833] _cell_length_b [4.6833] _cell_length_c [7.2029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmMg3Zn4] _chemical_formula_sum '[Pm1 Mg3 Zn4]' _cell_volume [157.9819] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Mg Mg2 1 0.5000 0.5000 0.0000 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 Zn Zn4 4 0.0000 0.5000 0.2311 1 ]
agm003406288
Ac2Al2Si
data_[Ac4Al4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9108] _cell_length_b [3.9108] _cell_length_c [18.7507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2Al2Si] _chemical_formula_sum '[Ac4 Al4 Si2]' _cell_volume [286.7729] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.4075 1 Al Al1 4 0.0000 0.5000 0.2500 1 Si Si2 2 0.0000 0.0000 0.0000 1 ]
agm005168952
CuHoPt5Si2
data_[Ho1Cu1Si2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0262] _cell_length_b [4.0262] _cell_length_c [10.4183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoCuSi2Pt5] _chemical_formula_sum '[Ho1 Cu1 Si2 Pt5]' _cell_volume [168.8839] _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 1 0.0000 0.0000 0.5000 1 Si Si1 2 0.5000 0.5000 0.2746 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.5000 0.1565 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm001987751
LiScTh2
data_[Li3Th6Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3660] _cell_length_b [3.3660] _cell_length_c [36.6839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiTh2Sc] _chemical_formula_sum '[Li3 Th6 Sc3]' _cell_volume [359.9413] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0000 1 Th Th1 6 0.0000 0.0000 0.0896 1 Sc Sc2 3 -0.0000 -0.0000 0.5000 1 ]
agm001297200
CdErPtPu
data_[Er4Pu4Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2093] _cell_length_b [7.2093] _cell_length_c [7.2093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErPuCdPt] _chemical_formula_sum '[Er4 Pu4 Cd4 Pt4]' _cell_volume [374.6962] _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 [ Er Er0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm006003845
Bi2GaPm5
data_[Pm10Ga2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.3506] _cell_length_b [12.6050] _cell_length_c [4.7084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Pm5GaBi2] _chemical_formula_sum '[Pm10 Ga2 Bi4]' _cell_volume [495.6042] _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 0.1478 0.7895 0.0000 1 Pm Pm1 4 0.1961 0.0623 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 Bi Bi4 4 0.0785 0.3250 0.5000 1 ]
agm005690422
Ac6Co2I
data_[Ac12Co4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7497] _cell_length_b [4.2469] _cell_length_c [12.3030] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Co2I] _chemical_formula_sum '[Ac12 Co4 I2]' _cell_volume [690.1055] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0363 0.0000 0.7922 1 Ac Ac1 4 0.1722 0.5000 0.0842 1 Ac Ac2 4 0.2116 0.5000 0.6254 1 Co Co3 4 0.1786 0.5000 0.8392 1 I I4 2 0.0000 0.0000 0.5000 1 ]
agm003876925
Cl2CrMg
data_[Mg4Cr4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9860] _cell_length_b [6.9860] _cell_length_c [6.9860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCrCl2] _chemical_formula_sum '[Mg4 Cr4 Cl8]' _cell_volume [340.9499] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2500 0.2500 0.2500 1 ]
agm001662717
BInSc2Tc
data_[Sc2In1Tc1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6936] _cell_length_b [4.6936] _cell_length_c [4.0759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2InTcB] _chemical_formula_sum '[Sc2 In1 Tc1 B1]' _cell_volume [89.7943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
agm005442833
AuClCu4
data_[Cu16Au4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0968] _cell_length_b [7.0968] _cell_length_c [7.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cu4AuCl] _chemical_formula_sum '[Cu16 Au4 Cl4]' _cell_volume [357.4327] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 16 0.1248 0.1248 0.6248 1 Au Au1 4 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
agm006123914
Hg4MnS5
data_[Mn2Hg8S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1871] _cell_length_b [4.1871] _cell_length_c [34.1221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [MnHg4S5] _chemical_formula_sum '[Mn2 Hg8 S10]' _cell_volume [518.0867] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.3333 0.6667 0.1052 1 Mn Mn1 1 0.3333 0.6667 0.2975 1 Hg Hg2 1 0.3333 0.6667 0.4945 1 Hg Hg3 1 0.3333 0.6667 0.6995 1 Hg Hg4 1 0.3333 0.6667 0.9046 1 Hg Hg5 1 0.6667 0.3333 0.0070 1 Hg Hg6 1 0.6667 0.3333 0.1992 1 Hg Hg7 1 0.6667 0.3333 0.3916 1 Hg Hg8 1 0.6667 0.3333 0.5970 1 Hg Hg9 1 0.6667 0.3333 0.8020 1 S S10 1 0.3333 0.6667 0.0348 1 S S11 1 0.3333 0.6667 0.2269 1 S S12 1 0.3333 0.6667 0.4184 1 S S13 1 0.3333 0.6667 0.6236 1 S S14 1 0.3333 0.6667 0.8288 1 S S15 1 0.6667 0.3333 0.1233 1 S S16 1 0.6667 0.3333 0.3154 1 S S17 1 0.6667 0.3333 0.5210 1 S S18 1 0.6667 0.3333 0.7262 1 S S19 1 0.6667 0.3333 0.9315 1 ]
agm003601671
AgSbSr
data_[Sr4Ag4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.5306] _cell_length_b [8.4090] _cell_length_c [6.7642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrAgSb] _chemical_formula_sum '[Sr4 Ag4 Sb4]' _cell_volume [371.4611] _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 0.3435 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.0000 0.2556 0.7500 1 ]
agm003006380
Cl2P2Pt
data_[P4Pt2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1463] _cell_length_b [6.1463] _cell_length_c [4.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [P2PtCl2] _chemical_formula_sum '[P4 Pt2 Cl4]' _cell_volume [182.8105] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.1381 0.3619 0.0000 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.1759 0.3241 0.5000 1 ]
agm003082349
HgIn3Ir
data_[In12Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5981] _cell_length_b [5.3534] _cell_length_c [10.6439] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [In3HgIr] _chemical_formula_sum '[In12 Hg4 Ir4]' _cell_volume [456.8496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0093 0.5508 0.3347 1 In In1 4 0.3511 0.1755 0.1563 1 In In2 4 0.3754 0.7118 0.9555 1 Hg Hg3 4 0.1645 0.6368 0.1140 1 Ir Ir4 4 0.2812 0.2099 0.8706 1 ]
agm004571787
Ac2Li2O6Pd
data_[Li6Ac6Pd3O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7326] _cell_length_b [5.7326] _cell_length_c [15.0109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Ac2PdO6] _chemical_formula_sum '[Li6 Ac6 Pd3 O18]' _cell_volume [427.2031] _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 6 0.0000 0.0000 0.4275 1 Ac Ac1 6 0.0000 0.0000 0.2256 1 Pd Pd2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0233 0.5116 0.7539 1 ]
agm004697076
Ac3NdPm3S8
data_[Ac9Pm9Nd3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2244] _cell_length_b [8.2244] _cell_length_c [20.7734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac3Pm3NdS8] _chemical_formula_sum '[Ac9 Pm9 Nd3 S24]' _cell_volume [1216.8763] _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 9 0.0000 0.5000 0.0000 1 Pm Pm1 9 0.0000 0.5000 0.5000 1 Nd Nd2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0023 0.5011 0.7553 1 S S4 6 0.0000 0.0000 0.2440 1 ]
agm004088269
Co2ScTa
data_[Sc1Ta1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3226] _cell_length_b [2.9076] _cell_length_c [4.9766] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6582] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ScTaCo2] _chemical_formula_sum '[Sc1 Ta1 Co2]' _cell_volume [61.2576] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.0000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Co Co3 1 0.5000 0.5000 0.5000 1 ]
agm004509382
Cu3Ge4La2Sc
data_[La2Sc1Cu3Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3210] _cell_length_b [4.3210] _cell_length_c [10.6072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2ScCu3Ge4] _chemical_formula_sum '[La2 Sc1 Cu3 Ge4]' _cell_volume [198.0435] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7673 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.1192 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 Ge Ge4 2 0.0000 0.5000 0.3507 1 Ge Ge5 1 0.0000 0.0000 0.0000 1 Ge Ge6 1 0.5000 0.5000 0.0000 1 ]