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agm002861835
N2SSi
data_[Si4S4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9037] _cell_length_b [4.9037] _cell_length_c [7.8351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SiSN2] _chemical_formula_sum '[Si4 S4 N8]' _cell_volume [188.4070] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.0000 0.5000 1 S S1 4 0.0000 0.0000 0.0000 1 N N2 8 0.1537 0.2500 0.6250 1 ]
mp-2240112
BaMgMn2O5Pr
data_[Ba1Pr1Mg1Mn2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0467] _cell_length_b [4.0467] _cell_length_c [11.2439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaPrMgMn2O5] _chemical_formula_sum '[Ba1 Pr1 Mg1 Mn2 O5]' _cell_volume [184.1312] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5721 1 Pr Pr1 1 0.0000 0.0000 0.9412 1 Mg Mg2 1 0.0000 0.0000 0.2167 1 Mn Mn3 1 0.5000 0.5000 0.1823 1 Mn Mn4 1 0.5000 0.5000 0.7707 1 O O5 2 0.0000 0.5000 0.1479 1 O O6 2 0.0000 0.5000 0.8407 1 O O7 1 0.5000 0.5000 0.5900 1 ]
oqmd-9446543
AgSnTe2
data_[Ag3Sn3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3075] _cell_length_b [4.3075] _cell_length_c [20.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AgSnTe2] _chemical_formula_sum '[Ag3 Sn3 Te6]' _cell_volume [336.2889] _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 [ Ag Ag0 3 0.0000 0.0000 0.0000 1 Sn Sn1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.2543 1 ]
mp-1279682
CoLaO4Sr
data_[Sr4La4Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [5.4361] _cell_length_b [5.4372] _cell_length_c [12.8171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [41] _chemical_formula_structural [SrLaCoO4] _chemical_formula_sum '[Sr4 La4 Co4 O16]' _cell_volume [378.8377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.6435 1 La La1 4 0.0000 0.0000 0.3578 1 Co Co2 4 0.0000 0.0000 0.0041 1 O O3 8 0.2420 0.2420 0.9954 1 O O4 4 0.0000 0.0000 0.1762 1 O O5 4 0.0000 0.0000 0.8347 1 ]
oqmd-2653799
CdFeMgTl
data_[Mg4Tl4Cd4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7944] _cell_length_b [6.7944] _cell_length_c [6.7944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTlCdFe] _chemical_formula_sum '[Mg4 Tl4 Cd4 Fe4]' _cell_volume [313.6589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Fe Fe3 4 0.0000 0.0000 0.5000 1 ]
agm001947456
PdS2U
data_[U3Pd3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0887] _cell_length_b [4.0887] _cell_length_c [15.6893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [UPdS2] _chemical_formula_sum '[U3 Pd3 S6]' _cell_volume [227.1474] _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 [ U U0 3 -0.0000 -0.0000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.2505 1 ]
oqmd-2616624
AsCuScW
data_[Sc4Cu4As4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3410] _cell_length_b [6.3410] _cell_length_c [6.3410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScCuAsW] _chemical_formula_sum '[Sc4 Cu4 As4 W4]' _cell_volume [254.9573] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.7500 1 ]
agm004644085
Ce3ErPu2S6
data_[Ce6Er2Pu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8649] _cell_length_b [11.8949] _cell_length_c [6.9007] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3867] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Er(PuS3)2] _chemical_formula_sum '[Ce6 Er2 Pu4 S12]' _cell_volume [531.5449] _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 0.1677 0.5000 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Pu Pu3 4 0.0000 0.3337 0.0000 1 S S4 8 0.2447 0.1650 0.2394 1 S S5 4 0.2494 0.0000 0.7587 1 ]
agm005814825
Bi2Pd3Sb
data_[Bi8Sb4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.5427] _cell_length_b [7.4923] _cell_length_c [5.7473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Bi2SbPd3] _chemical_formula_sum '[Bi8 Sb4 Pd12]' _cell_volume [540.0994] _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 [ Bi Bi0 8 0.1739 0.1661 0.2500 1 Sb Sb1 4 0.0000 0.3135 0.7500 1 Pd Pd2 8 0.1490 0.5000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
agm006090976
AgPm5Se4
data_[Pm10Ag2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1401] _cell_length_b [4.1803] _cell_length_c [10.4018] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5AgSe4] _chemical_formula_sum '[Pm10 Ag2 Se8]' _cell_volume [532.1139] _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 0.1040 0.5000 0.8957 1 Pm Pm1 4 0.2024 0.0000 0.3047 1 Pm Pm2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 Se Se4 4 0.0995 0.5000 0.4007 1 Se Se5 4 0.2019 0.0000 0.7985 1 ]
agm001150717
Pa2PuSb
data_[Pu1Pa2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9257] _cell_length_b [3.9257] _cell_length_c [6.5556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuPa2Sb] _chemical_formula_sum '[Pu1 Pa2 Sb1]' _cell_volume [101.0309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.5000 0.5000 0.0000 1 Pa Pa1 2 0.0000 0.0000 0.2470 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
agm005936954
Ag3SnTb4
data_[Tb8Ag6Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2002] _cell_length_b [5.2002] _cell_length_c [14.8364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb4Ag3Sn] _chemical_formula_sum '[Tb8 Ag6 Sn2]' _cell_volume [401.2071] _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 8 0.0000 0.5000 0.1284 1 Ag Ag1 4 0.0000 0.0000 0.2469 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 Sn Sn3 2 0.0000 0.0000 0.5000 1 ]
agm001739519
BiN2ScTe
data_[Sc1Bi1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2891] _cell_length_b [4.2891] _cell_length_c [5.7892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScBiTeN2] _chemical_formula_sum '[Sc1 Bi1 Te1 N2]' _cell_volume [106.4971] _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 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm2000025455
N2Zn3
data_[Zn6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.5095] _cell_length_b [6.4786] _cell_length_c [16.6454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Zn3N2] _chemical_formula_sum '[Zn6 N4]' _cell_volume [701.9877] _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 0.2500 0.1850 0.9852 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 N N2 2 0.0000 0.0000 0.0000 1 N N3 2 0.2500 0.5000 0.9506 1 ]
agm004624578
NdO6Rb3Tl2
data_[Rb6Nd2Tl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1863] _cell_length_b [10.7077] _cell_length_c [6.8949] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3842] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3NdTl2O6] _chemical_formula_sum '[Rb6 Nd2 Tl4 O12]' _cell_volume [435.8642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1698 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.0000 0.3336 0.0000 1 O O4 8 0.2314 0.1693 0.1874 1 O O5 4 0.2238 0.5000 0.1875 1 ]
oqmd-3109572
LuTiYb
data_[Yb4Lu4Ti4] 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 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1255] _cell_length_b [7.1255] _cell_length_c [7.1255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbLuTi] _chemical_formula_sum '[Yb4 Lu4 Ti4]' _cell_volume [361.7888] _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 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 ]
agm002346029
Ga2MnYb6
data_[Yb6Mn1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.6551] _cell_length_b [8.6551] _cell_length_c [3.9250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Yb6MnGa2] _chemical_formula_sum '[Yb6 Mn1 Ga2]' _cell_volume [254.6289] _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 [ Yb Yb0 3 0.0000 0.2603 0.0000 1 Yb Yb1 3 0.0000 0.5969 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.5000 1 Ga Ga3 2 0.3333 0.6667 0.0000 1 ]
agm002932107
MgP2Tc2
data_[Mg2Tc4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5067] _cell_length_b [3.5067] _cell_length_c [12.5099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg(TcP)2] _chemical_formula_sum '[Mg2 Tc4 P4]' _cell_volume [153.8377] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.3754 1 P P2 4 0.0000 0.5000 0.2500 1 ]
oqmd-4875178
BaFePm
data_[Ba4Pm4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0769] _cell_length_b [7.0769] _cell_length_c [7.0769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaPmFe] _chemical_formula_sum '[Ba4 Pm4 Fe4]' _cell_volume [354.4301] _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 0.2500 0.2500 0.7500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 ]
agm005692227
Ac8Nd3Pr3
data_[Ac16Pr6Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7023] _cell_length_b [13.9421] _cell_length_c [6.9089] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0048] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac8(PrNd)3] _chemical_formula_sum '[Ac16 Pr6 Nd6]' _cell_volume [1186.2415] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1167 0.2576 0.4597 1 Ac Ac1 8 0.1762 0.3667 0.0226 1 Pr Pr2 4 0.2309 0.0000 0.3970 1 Pr Pr3 2 0.0000 0.5000 0.5000 1 Nd Nd4 4 0.0000 0.1219 0.0000 1 Nd Nd5 2 0.0000 0.0000 0.5000 1 ]
agm005558898
Mg2Na2Pb3
data_[Na6Mg6Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1927] _cell_length_b [5.1927] _cell_length_c [26.4501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2Mg2Pb3] _chemical_formula_sum '[Na6 Mg6 Pb9]' _cell_volume [617.6406] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.1285 1 Mg Mg1 6 0.0000 0.0000 0.3759 1 Pb Pb2 6 0.0000 0.0000 0.2549 1 Pb Pb3 3 0.0000 0.0000 0.0000 1 ]
agm2000067952
AgSe2Yb
data_[Yb2Ag2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.1601] _cell_length_b [3.2947] _cell_length_c [11.4956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YbAgSe2] _chemical_formula_sum '[Yb2 Ag2 Se4]' _cell_volume [725.6934] _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 [ Yb Yb0 2 0.0000 0.0000 0.8766 1 Ag Ag1 2 0.0000 0.0000 0.6109 1 Se Se2 4 0.1086 0.0000 0.4747 1 ]
agm002225280
NaRh2Th
data_[Na4Th4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8044] _cell_length_b [6.8044] _cell_length_c [6.8044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaThRh2] _chemical_formula_sum '[Na4 Th4 Rh8]' _cell_volume [315.0392] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
oqmd-9834269
Ag4Cd2TbZr
data_[Tb1Zr1Cd2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8901] _cell_length_b [4.8901] _cell_length_c [6.8328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbZr(CdAg2)2] _chemical_formula_sum '[Tb1 Zr1 Cd2 Ag4]' _cell_volume [163.3963] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 Ag Ag4 4 0.0000 0.5000 0.2375 1 ]
agm005727579
BiRbTl3
data_[Rb8Tl24Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1301] _cell_length_b [12.1228] _cell_length_c [8.0188] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2193] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbTl3Bi] _chemical_formula_sum '[Rb8 Tl24 Bi8]' _cell_volume [1513.0184] _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 [ Rb Rb0 4 0.0000 0.0490 0.2500 1 Rb Rb1 4 0.0000 0.3678 0.7500 1 Tl Tl2 8 0.1719 0.1694 0.0354 1 Tl Tl3 8 0.1762 0.1827 0.6231 1 Tl Tl4 8 0.2178 0.4725 0.6266 1 Bi Bi5 8 0.1051 0.3450 0.2810 1 ]
agm003895545
ClNiZn2
data_[Zn2Ni1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9502] _cell_length_b [3.0526] _cell_length_c [7.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Zn2NiCl] _chemical_formula_sum '[Zn2 Ni1 Cl1]' _cell_volume [63.8365] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.2979 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Cl Cl2 1 0.5000 0.0000 0.0000 1 ]
agm005906602
Dy9ThTm2
data_[Dy9Tm2Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0059] _cell_length_b [5.0059] _cell_length_c [14.9949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy9Tm2Th] _chemical_formula_sum '[Dy9 Tm2 Th1]' _cell_volume [375.7543] _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 4 0.0000 0.5000 0.1660 1 Dy Dy1 2 0.0000 0.5000 0.5000 1 Dy Dy2 2 0.5000 0.5000 0.3357 1 Dy Dy3 1 0.5000 0.5000 0.0000 1 Tm Tm4 2 0.0000 0.0000 0.3337 1 Th Th5 1 0.0000 0.0000 0.0000 1 ]
agm003427229
Pb2Pr3Sr
data_[Sr4Pr12Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1584] _cell_length_b [4.8662] _cell_length_c [10.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [114.3050] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrPr3Pb2] _chemical_formula_sum '[Sr4 Pr12 Pb8]' _cell_volume [852.2782] _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 0.1116 0.0000 0.1263 1 Pr Pr1 4 0.0537 0.0000 0.6819 1 Pr Pr2 4 0.1467 0.5000 0.4826 1 Pr Pr3 4 0.1954 0.5000 0.8843 1 Pb Pb4 4 0.0089 0.5000 0.8432 1 Pb Pb5 4 0.2418 0.0000 0.7093 1 ]
agm004233067
CaFe2Os
data_[Ca1Fe2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9699] _cell_length_b [4.5063] _cell_length_c [4.6520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaFe2Os] _chemical_formula_sum '[Ca1 Fe2 Os1]' _cell_volume [62.2597] _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 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Fe Fe2 1 0.5000 0.0000 0.5000 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
agm005621494
Au2K9O3
data_[K36Au8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.1854] _cell_length_b [8.5059] _cell_length_c [12.3209] _cell_angle_alpha [90.0000] _cell_angle_beta [120.8563] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K9Au2O3] _chemical_formula_sum '[K36 Au8 O12]' _cell_volume [1816.0061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0661 0.4428 0.9362 1 K K1 8 0.1318 0.1250 0.5134 1 K K2 8 0.1742 0.2388 0.2372 1 K K3 8 0.2500 0.0714 0.9722 1 K K4 4 0.0000 0.1198 0.7500 1 Au Au5 8 0.1253 0.3727 0.7134 1 O O6 8 0.1346 0.1828 0.9918 1 O O7 4 0.2500 0.2500 0.5000 1 ]
agm003431116
Pt3ScTb2
data_[Tb4Sc2Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0779] _cell_length_b [5.6716] _cell_length_c [11.7980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb2ScPt3] _chemical_formula_sum '[Tb4 Sc2 Pt6]' _cell_volume [272.8646] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.3278 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.3488 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
oqmd-9026604
AuKSe3Th
data_[K4Th4Au4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2880] _cell_length_b [14.8739] _cell_length_c [10.9752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KThAuSe3] _chemical_formula_sum '[K4 Th4 Au4 Se12]' _cell_volume [699.9898] _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 0.2526 0.2500 1 Th Th1 4 0.0000 0.5000 0.0000 1 Au Au2 4 0.0000 0.0357 0.7500 1 Se Se3 8 0.0000 0.1316 0.5499 1 Se Se4 4 0.0000 0.4243 0.7500 1 ]
agm005650784
Cu2LiZn6
data_[Li1Zn6Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2486] _cell_length_b [4.2486] _cell_length_c [7.8738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li(Zn3Cu)2] _chemical_formula_sum '[Li1 Zn6 Cu2]' _cell_volume [123.0850] _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 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.1788 1 Zn Zn2 2 0.3333 0.6667 0.3947 1 Zn Zn3 2 0.3333 0.6667 0.0588 1 Cu Cu4 2 0.3333 0.6667 0.7205 1 ]
agm005226682
Mg14NbW
data_[Mg14Nb1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.2593] _cell_length_b [6.2593] _cell_length_c [9.9070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Mg14NbW] _chemical_formula_sum '[Mg14 Nb1 W1]' _cell_volume [336.1399] _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 6 0.1571 0.3143 0.2541 1 Mg Mg1 3 0.0001 0.5000 0.5000 1 Mg Mg2 3 0.0058 0.5029 0.0000 1 Mg Mg3 2 0.6667 0.3333 0.2443 1 Nb Nb4 1 0.0000 0.0000 0.0000 1 W W5 1 0.0000 0.0000 0.5000 1 ]
agm003563871
Pd3SbTe5
data_[Sb4Te20Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.9146] _cell_length_b [8.8873] _cell_length_c [8.9238] _cell_angle_alpha [90.0000] _cell_angle_beta [117.1116] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SbTe5Pd3] _chemical_formula_sum '[Sb4 Te20 Pd12]' _cell_volume [982.2904] _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 [ Sb Sb0 4 0.1398 0.0000 0.3392 1 Te Te1 8 0.1683 0.1913 0.6348 1 Te Te2 4 0.0000 0.3070 0.0000 1 Te Te3 4 0.0289 0.5000 0.3224 1 Te Te4 4 0.2039 0.0000 0.0086 1 Pd Pd5 4 0.1639 0.5000 0.6573 1 Pd Pd6 4 0.1712 0.5000 0.1648 1 Pd Pd7 2 0.0000 0.0000 0.0000 1 Pd Pd8 2 0.0000 0.0000 0.5000 1 ]
agm005851812
Cl2PaS2
data_[Pa4S8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9396] _cell_length_b [12.5418] _cell_length_c [7.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0144] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa(SCl)2] _chemical_formula_sum '[Pa4 S8 Cl8]' _cell_volume [630.1114] _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 [ Pa Pa0 4 0.0000 0.1456 0.5000 1 S S1 4 0.0874 0.0000 0.7867 1 S S2 4 0.2036 0.5000 0.3805 1 Cl Cl3 8 0.2309 0.2927 0.7190 1 ]
agm2000042123
Br3Ho
data_[Ho2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [12.1727] _cell_length_b [12.1727] _cell_length_c [15.0101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [HoBr3] _chemical_formula_sum '[Ho2 Br6]' _cell_volume [1926.1442] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.5000 1 Br Br1 6 0.2108 0.4217 0.5000 1 ]
agm005817003
Dy6OsTl2
data_[Dy12Tl4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9217] _cell_length_b [14.7737] _cell_length_c [8.6116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy6Tl2Os] _chemical_formula_sum '[Dy12 Tl4 Os2]' _cell_volume [498.9395] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1178 0.8778 1 Dy Dy1 4 0.5000 0.1921 0.1899 1 Dy Dy2 2 0.0000 0.0000 0.2475 1 Dy Dy3 2 0.5000 0.0000 0.6085 1 Tl Tl4 4 0.0000 0.1686 0.4987 1 Os Os5 2 0.5000 0.0000 0.0112 1 ]
agm001288554
DyGeHgLi
data_[Li4Dy4Hg4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9898] _cell_length_b [6.9898] _cell_length_c [6.9898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiDyHgGe] _chemical_formula_sum '[Li4 Dy4 Hg4 Ge4]' _cell_volume [341.5092] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm005985792
Cd3IrNd4
data_[Nd4Cd3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7140] _cell_length_b [3.7140] _cell_length_c [15.6782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd4Cd3Ir] _chemical_formula_sum '[Nd4 Cd3 Ir1]' _cell_volume [216.2628] _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 2 0.0000 0.0000 0.1045 1 Nd Nd1 2 0.0000 0.0000 0.3703 1 Cd Cd2 2 0.5000 0.5000 0.2430 1 Cd Cd3 1 0.5000 0.5000 0.5000 1 Ir Ir4 1 0.5000 0.5000 0.0000 1 ]
agm001651245
InPb2RuTl
data_[Tl1In1Ru1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2808] _cell_length_b [5.2808] _cell_length_c [5.2640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlInRuPb2] _chemical_formula_sum '[Tl1 In1 Ru1 Pb2]' _cell_volume [146.7956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
agm004889824
Co2O8SmU
data_[Sm2U2Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 U 1.3800 1.7500 0.9913 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.9874] _cell_length_b [6.9874] _cell_length_c [6.5734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SmU(CoO4)2] _chemical_formula_sum '[Sm2 U2 Co4 O16]' _cell_volume [320.9350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.2500 1 U U1 2 0.0000 0.0000 0.0000 1 Co Co2 2 0.0000 0.0000 0.5000 1 Co Co3 2 0.0000 0.5000 0.7500 1 O O4 8 0.0000 0.1695 0.3053 1 O O5 8 0.0000 0.3016 0.9399 1 ]
agm002336863
Fe4Ge2Np3
data_[Np3Fe4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.5733] _cell_length_b [6.5733] _cell_length_c [4.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Np3(Fe2Ge)2] _chemical_formula_sum '[Np3 Fe4 Ge2]' _cell_volume [153.7556] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 3 0.0000 0.3670 0.0000 1 Fe Fe1 3 0.0000 0.7648 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Ge Ge3 2 0.3333 0.6667 0.5000 1 ]
agm005617958
Bi3PbPd2
data_[Bi6Pd4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.5210] _cell_length_b [8.9548] _cell_length_c [7.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Bi3Pd2Pb] _chemical_formula_sum '[Bi6 Pd4 Pb2]' _cell_volume [303.5285] _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 [ Bi Bi0 2 0.0000 0.1051 0.4854 1 Bi Bi1 2 0.0000 0.3258 0.8585 1 Bi Bi2 2 0.5000 0.1719 0.1381 1 Pd Pd3 2 0.0000 0.3608 0.2518 1 Pd Pd4 2 0.5000 0.1396 0.7437 1 Pb Pb5 2 0.5000 0.4109 0.5224 1 ]
oqmd-2491717
AgCoPbRh
data_[Co4Ag4Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3978] _cell_length_b [6.3978] _cell_length_c [6.3978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoAgRhPb] _chemical_formula_sum '[Co4 Ag4 Rh4 Pb4]' _cell_volume [261.8723] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
agm003863409
AuPt2
data_[Pt4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4300] _cell_length_b [3.4300] _cell_length_c [8.4714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pt2Au] _chemical_formula_sum '[Pt4 Au2]' _cell_volume [99.6628] _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 [ Pt Pt0 4 0.0000 0.0000 0.3300 1 Au Au1 2 0.0000 0.0000 0.0000 1 ]
agm001482403
HOSr2Zr
data_[Sr2Zr1H1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4821] _cell_length_b [5.4821] _cell_length_c [3.8569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2ZrHO] _chemical_formula_sum '[Sr2 Zr1 H1 O1]' _cell_volume [115.9138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
agm001041794
NiWZr
data_[Zr4Ni4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7217] _cell_length_b [3.7217] _cell_length_c [14.7031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrNiW] _chemical_formula_sum '[Zr4 Ni4 W4]' _cell_volume [203.6517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.3233 1 Ni Ni1 4 0.0000 0.0000 0.1348 1 W W2 4 0.0000 0.5000 0.0000 1 ]
agm005847726
Er4PmTm2
data_[Pm2Er8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 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 [16.4676] _cell_length_b [3.4962] _cell_length_c [8.6526] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2862] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm(Er2Tm)2] _chemical_formula_sum '[Pm2 Er8 Tm4]' _cell_volume [434.4971] _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 0.0000 1 Er Er1 4 0.1410 0.5000 0.8310 1 Er Er2 4 0.2052 0.5000 0.2941 1 Tm Tm3 4 0.0706 0.0000 0.4304 1 ]
agm001332176
CdCeGdPm
data_[Ce4Pm4Gd4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7829] _cell_length_b [7.7829] _cell_length_c [7.7829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmGdCd] _chemical_formula_sum '[Ce4 Pm4 Gd4 Cd4]' _cell_volume [471.4402] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
agm001184389
HfScW4
data_[Hf4Sc4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6279] _cell_length_b [7.6279] _cell_length_c [7.6279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfScW4] _chemical_formula_sum '[Hf4 Sc4 W16]' _cell_volume [443.8318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 W W2 16 0.1252 0.3748 0.1252 1 ]
agm002831511
AgGaHf2
data_[Hf8Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5710] _cell_length_b [7.5710] _cell_length_c [5.7579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2GaAg] _chemical_formula_sum '[Hf8 Ga4 Ag4]' _cell_volume [330.0462] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2454 0.7500 0.6250 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
agm001235936
GdPaPt
data_[Gd4Pa4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8940] _cell_length_b [6.8940] _cell_length_c [6.8940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdPaPt] _chemical_formula_sum '[Gd4 Pa4 Pt4]' _cell_volume [327.6460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
agm2000120925
Te9Tl7
data_[Tl7Te9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [7.2375] _cell_length_b [20.7471] _cell_length_c [11.6563] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [3] _chemical_formula_structural [Tl7Te9] _chemical_formula_sum '[Tl7 Te9]' _cell_volume [1699.0362] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2547 0.3524 0.3803 1 Tl Tl1 2 0.2686 0.5525 0.5944 1 Tl Tl2 2 0.4459 0.4560 0.1221 1 Tl Tl3 1 0.0000 0.6294 0.0000 1 Te Te4 2 0.0308 0.4836 0.2657 1 Te Te5 2 0.2537 0.6012 0.2949 1 Te Te6 2 0.3166 0.3961 0.6511 1 Te Te7 2 0.4928 0.6087 0.1340 1 Te Te8 1 0.0000 0.4695 0.0000 1 ]
oqmd-4271713
KMnYb
data_[K4Yb4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8771] _cell_length_b [7.8771] _cell_length_c [7.8771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KYbMn] _chemical_formula_sum '[K4 Yb4 Mn4]' _cell_volume [488.7713] _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 0.0000 1 Yb Yb1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 ]
agm003572807
AlLi3Mg6
data_[Li12Mg24Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.8159] _cell_length_b [16.4970] _cell_length_c [5.3914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li3Mg6Al] _chemical_formula_sum '[Li12 Mg24 Al4]' _cell_volume [873.0441] _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 8 0.1557 0.1100 0.4235 1 Li Li1 4 0.0000 0.3868 0.0967 1 Mg Mg2 8 0.1594 0.4587 0.5484 1 Mg Mg3 8 0.2450 0.2045 0.8595 1 Mg Mg4 4 0.0000 0.0583 0.9264 1 Mg Mg5 4 0.0000 0.2892 0.6488 1 Al Al6 4 0.0000 0.2192 0.1508 1 ]
agm003843573
CdHgIr
data_[Cd2Hg2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0543] _cell_length_b [4.0683] _cell_length_c [8.9425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdHgIr] _chemical_formula_sum '[Cd2 Hg2 Ir2]' _cell_volume [111.1164] _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 2 0.0000 0.0000 0.9922 1 Hg Hg1 2 0.0000 0.0000 0.6722 1 Ir Ir2 2 0.0000 0.0000 0.3355 1 ]
agm001752350
BeCdO2P
data_[Be1Cd1P1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5582] _cell_length_b [3.5582] _cell_length_c [5.0117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCdPO2] _chemical_formula_sum '[Be1 Cd1 P1 O2]' _cell_volume [63.4499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
oqmd-9834613
BC5H17N2
data_[B2H34C10N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8825] _cell_length_b [7.5389] _cell_length_c [9.2783] _cell_angle_alpha [69.2771] _cell_angle_beta [75.9155] _cell_angle_gamma [75.2533] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BH17C5N2] _chemical_formula_sum '[B2 H34 C10 N4]' _cell_volume [366.7890] _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 [ B B0 2 0.0490 0.6831 0.2269 1 H H1 2 0.0176 0.3479 0.8751 1 H H2 2 0.0494 0.9362 0.3789 1 H H3 2 0.0524 0.2751 0.4821 1 H H4 2 0.0658 0.9358 0.8749 1 H H5 2 0.0960 0.5360 0.3334 1 H H6 2 0.2138 0.7202 0.7079 1 H H7 2 0.2153 0.7699 0.1748 1 H H8 2 0.2230 0.2849 0.1975 1 H H9 2 0.2552 0.0481 0.5201 1 H H10 2 0.2733 0.0369 0.9176 1 H H11 2 0.2774 0.6001 0.9011 1 H H12 2 0.3110 0.0584 0.1596 1 H H13 2 0.3301 0.4120 0.5420 1 H H14 2 0.4112 0.2686 0.0189 1 H H15 2 0.4323 0.3063 0.7266 1 H H16 2 0.4716 0.8176 0.4171 1 H H17 2 0.4944 0.4112 0.2644 1 C C18 2 0.1028 0.1382 0.5718 1 C C19 2 0.2318 0.9934 0.8272 1 C C20 2 0.3508 0.6825 0.7812 1 C C21 2 0.3704 0.1914 0.1456 1 C C22 2 0.3800 0.2766 0.6332 1 N N23 2 0.1701 0.1803 0.6987 1 N N24 2 0.4244 0.8561 0.7763 1 ]
agm004662032
Cl2IO6Pm3
data_[Pm6I2Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0899] _cell_length_b [6.8938] _cell_length_c [5.5896] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7451] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3I(ClO3)2] _chemical_formula_sum '[Pm6 I2 Cl4 O12]' _cell_volume [459.1461] _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 0.2500 0.2500 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.0000 1 I I2 2 0.0000 0.0000 0.5000 1 Cl Cl3 4 0.2057 0.5000 0.8546 1 O O4 8 0.0620 0.2464 0.2953 1 O O5 4 0.1668 0.0000 0.6687 1 ]
oqmd-4145943
IMo
data_[Mo1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3722] _cell_length_b [3.3722] _cell_length_c [4.1898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MoI] _chemical_formula_sum '[Mo1 I1]' _cell_volume [41.2622] _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 [ Mo Mo0 1 0.0000 0.0000 0.0000 1 I I1 1 0.3333 0.6667 0.5000 1 ]
agm002559698
MgORh3
data_[Mg1Rh3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1314] _cell_length_b [4.1314] _cell_length_c [4.1314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgRh3O] _chemical_formula_sum '[Mg1 Rh3 O1]' _cell_volume [70.5152] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Rh Rh1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
agm002945068
AsCu2Si2
data_[Cu4Si4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6001] _cell_length_b [3.6001] _cell_length_c [11.5788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cu2Si2As] _chemical_formula_sum '[Cu4 Si4 As2]' _cell_volume [150.0687] _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 4 0.0000 0.0000 0.3943 1 Si Si1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 ]
agm002996465
GaMn2Pt2
data_[Mn4Ga2Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2104] _cell_length_b [6.2104] _cell_length_c [3.7747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2GaPt2] _chemical_formula_sum '[Mn4 Ga2 Pt4]' _cell_volume [145.5862] _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 4 0.1215 0.3785 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.1651 0.6651 0.5000 1 ]
agm001804668
NSbSeTe2
data_[Sb1Te2Se1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7352] _cell_length_b [5.7352] _cell_length_c [3.7443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbTe2SeN] _chemical_formula_sum '[Sb1 Te2 Se1 N1]' _cell_volume [123.1587] _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 [ Sb Sb0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm004261077
Fe2KY
data_[K3Y3Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9414] _cell_length_b [3.9414] _cell_length_c [24.9392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KYFe2] _chemical_formula_sum '[K3 Y3 Fe6]' _cell_volume [335.5127] _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 0.4729 1 Y Y1 3 0.0000 0.0000 0.2965 1 Fe Fe2 3 0.0000 0.0000 0.0301 1 Fe Fe3 3 0.0000 0.0000 0.7031 1 ]
agm001260142
AcOTb
data_[Ac1Tb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7311] _cell_length_b [3.7311] _cell_length_c [6.4724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcTbO] _chemical_formula_sum '[Ac1 Tb1 O1]' _cell_volume [78.0317] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.9286 1 Tb Tb1 1 0.6667 0.3333 0.4701 1 O O2 1 0.3333 0.6667 0.6013 1 ]
agm004968275
InLi2O6Os
data_[Li4In2Os2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2498] _cell_length_b [5.3930] _cell_length_c [9.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [124.1979] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2InOsO6] _chemical_formula_sum '[Li4 In2 Os2 O12]' _cell_volume [216.9760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2704 0.5311 0.7559 1 In In1 2 0.5000 0.0000 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 O O3 4 0.0688 0.6929 0.4263 1 O O4 4 0.2544 0.1541 0.4427 1 O O5 4 0.3527 0.5713 0.2318 1 ]
agm004682113
Cs3O8RuSr3
data_[Cs9Sr9Ru3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3078] _cell_length_b [7.3078] _cell_length_c [20.6043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs3Sr3RuO8] _chemical_formula_sum '[Cs9 Sr9 Ru3 O24]' _cell_volume [952.9375] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 9 0.0000 0.5000 0.0000 1 Sr Sr1 9 0.0000 0.5000 0.5000 1 Ru Ru2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0765 0.5383 0.2196 1 O O4 6 0.0000 0.0000 0.2253 1 ]
agm003639440
Au4RuTm5
data_[Tm5Ru1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4883] _cell_length_b [3.4883] _cell_length_c [17.7880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm5RuAu4] _chemical_formula_sum '[Tm5 Ru1 Au4]' _cell_volume [216.4507] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.5000 0.5000 0.0915 1 Tm Tm1 2 0.5000 0.5000 0.2955 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 Au Au4 2 0.0000 0.0000 0.1946 1 Au Au5 2 0.0000 0.0000 0.3992 1 ]
agm006071562
LaPm4Y6
data_[La4Pm16Y24] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8315] _cell_length_b [9.7489] _cell_length_c [26.1348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La(Pm2Y3)2] _chemical_formula_sum '[La4 Pm16 Y24]' _cell_volume [1485.7812] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1864 0.7500 1 Pm Pm1 8 0.0000 0.1573 0.0433 1 Pm Pm2 8 0.0000 0.4703 0.1224 1 Y Y3 8 0.0000 0.1427 0.1811 1 Y Y4 8 0.0000 0.1882 0.6009 1 Y Y5 4 0.0000 0.4780 0.2500 1 Y Y6 4 0.0000 0.5000 0.0000 1 ]
agm004924812
Br6GaNpRb2
data_[Rb4Np2Ga2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9762] _cell_length_b [8.4705] _cell_length_c [13.9425] _cell_angle_alpha [90.0000] _cell_angle_beta [124.3639] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2NpGaBr6] _chemical_formula_sum '[Rb4 Np2 Ga2 Br12]' _cell_volume [777.5767] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2751 0.0733 0.2497 1 Np Np1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.5000 0.0000 0.0000 1 Br Br3 4 0.1392 0.0314 0.7410 1 Br Br4 4 0.2332 0.7118 0.5505 1 Br Br5 4 0.3446 0.1898 0.5518 1 ]
agm005423449
CaCu
data_[Ca3Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7449] _cell_length_b [5.7449] _cell_length_c [5.7449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaCu] _chemical_formula_sum '[Ca3 Cu3]' _cell_volume [189.6036] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 ]
agm003702531
Pm12Sn7Zn
data_[Pm36Zn3Sn21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.7453] _cell_length_b [14.7453] _cell_length_c [9.7166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm12ZnSn7] _chemical_formula_sum '[Pm36 Zn3 Sn21]' _cell_volume [1829.5644] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0342 0.2485 0.5764 1 Pm Pm1 18 0.0404 0.1705 0.2041 1 Zn Zn2 3 0.0000 0.0000 0.0000 1 Sn Sn3 18 0.0622 0.4701 0.5794 1 Sn Sn4 3 0.0000 0.0000 0.5000 1 ]
oqmd-9221615
Cr2N3Ni3Ti4
data_[Ti16Cr8Ni12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6954] _cell_length_b [5.0567] _cell_length_c [12.6345] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1724] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti4Cr2(NiN)3] _chemical_formula_sum '[Ti16 Cr8 Ni12 N12]' _cell_volume [540.9192] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.1162 0.0830 0.1022 1 Ti Ti1 8 0.2169 0.0855 0.3979 1 Cr Cr2 8 0.0599 0.4163 0.9264 1 Ni Ni3 8 0.1443 0.4363 0.2490 1 Ni Ni4 4 0.0000 0.1296 0.7500 1 N N5 8 0.0859 0.2418 0.5000 1 N N6 4 0.2500 0.2500 0.0000 1 ]
agm003451241
Ge2Se4Zn
data_[Zn2Ge4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.4300] _cell_length_b [7.4300] _cell_length_c [6.6137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Zn(GeSe2)2] _chemical_formula_sum '[Zn2 Ge4 Se8]' _cell_volume [365.1099] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.5000 0.2500 1 Se Se2 8 0.1757 0.7003 0.5000 1 ]
agm002040105
BePSi
data_[Be2Si2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.7248] _cell_length_b [5.3727] _cell_length_c [5.4841] _cell_angle_alpha [66.0499] _cell_angle_beta [71.7480] _cell_angle_gamma [76.5273] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BeSiP] _chemical_formula_sum '[Be2 Si2 P2]' _cell_volume [94.5443] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.4577 0.9222 0.7993 1 Be Be1 1 0.8377 0.7674 0.0581 1 Si Si2 1 0.1184 0.2461 0.1996 1 Si Si3 1 0.6745 0.4571 0.9057 1 P P4 1 0.2356 0.7952 0.2550 1 P P5 1 0.9508 0.1577 0.6655 1 ]
agm002210915
F7RbYb2
data_[Rb1Yb2F7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Yb 1.1000 1.7500 1.0840 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1454] _cell_length_b [4.3437] _cell_length_c [7.0260] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9254] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [RbYb2F7] _chemical_formula_sum '[Rb1 Yb2 F7]' _cell_volume [171.4372] _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 Yb Yb1 2 0.2900 0.5000 0.6992 1 F F2 2 0.0990 0.5000 0.3452 1 F F3 2 0.2677 0.0000 0.7234 1 F F4 2 0.3401 0.5000 0.0426 1 F F5 1 0.5000 0.5000 0.5000 1 ]
agm005840670
IrPt9Rh2
data_[Ir1Pt9Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9424] _cell_length_b [3.9424] _cell_length_c [11.8285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [IrPt9Rh2] _chemical_formula_sum '[Ir1 Pt9 Rh2]' _cell_volume [183.8466] _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 [ Ir Ir0 1 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.5000 0.1664 1 Rh Rh2 2 0.0000 0.0000 0.3330 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.3340 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
oqmd-5577572
AuDySe3Sr
data_[Sr2Dy2Au2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0354] _cell_length_b [4.1080] _cell_length_c [9.8730] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrDyAuSe3] _chemical_formula_sum '[Sr2 Dy2 Au2 Se6]' _cell_volume [313.4542] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2672 0.7500 0.2184 1 Dy Dy1 2 0.1845 0.2500 0.6660 1 Au Au2 2 0.3898 0.7500 0.9078 1 Se Se3 2 0.0753 0.2500 0.3624 1 Se Se4 2 0.2011 0.2500 0.9629 1 Se Se5 2 0.4324 0.7500 0.6532 1 ]
agm005899406
CePa2Pb9
data_[Ce1Pa2Pb9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8453] _cell_length_b [4.8453] _cell_length_c [14.5560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CePa2Pb9] _chemical_formula_sum '[Ce1 Pa2 Pb9]' _cell_volume [341.7337] _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 Pa Pa1 2 0.0000 0.0000 0.3369 1 Pb Pb2 4 0.0000 0.5000 0.1701 1 Pb Pb3 2 0.0000 0.5000 0.5000 1 Pb Pb4 2 0.5000 0.5000 0.3346 1 Pb Pb5 1 0.5000 0.5000 0.0000 1 ]
agm005465536
BeTeZr4
data_[Zr16Be4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1380] _cell_length_b [8.1380] _cell_length_c [8.1380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr4BeTe] _chemical_formula_sum '[Zr16 Be4 Te4]' _cell_volume [538.9517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 16 0.1234 0.1234 0.6234 1 Be Be1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm001163309
Eu3FLa
data_[La1Eu3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4313] _cell_length_b [5.4313] _cell_length_c [5.4313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaEu3F] _chemical_formula_sum '[La1 Eu3 F1]' _cell_volume [160.2188] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Eu Eu1 3 0.0000 0.0000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
oqmd-2613867
AsCuMoTa
data_[Ta4Cu4Mo4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2890] _cell_length_b [6.2890] _cell_length_c [6.2890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaCuMoAs] _chemical_formula_sum '[Ta4 Cu4 Mo4 As4]' _cell_volume [248.7386] _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 [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.0000 1 ]
agm004021147
AlK
data_[K1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4790] _cell_length_b [3.4790] _cell_length_c [6.0187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KAl] _chemical_formula_sum '[K1 Al1]' _cell_volume [63.0885] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 ]
agm002839203
HN2Rb
data_[Rb8H8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2048] _cell_length_b [7.2048] _cell_length_c [7.2048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [RbHN2] _chemical_formula_sum '[Rb8 H8 N16]' _cell_volume [373.9901] _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 [ Rb Rb0 8 0.0000 0.0000 0.0000 1 H H1 8 0.0000 0.0000 0.5000 1 N N2 16 0.1250 0.1250 0.6250 1 ]
agm003870690
Ca2IrTc
data_[Ca2Tc1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2443] _cell_length_b [3.2443] _cell_length_c [9.0204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2TcIr] _chemical_formula_sum '[Ca2 Tc1 Ir1]' _cell_volume [94.9440] _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 0.9320 1 Ca Ca1 1 0.5000 0.5000 0.3231 1 Tc Tc2 1 0.5000 0.5000 0.6888 1 Ir Ir3 1 0.0000 0.0000 0.5561 1 ]
agm005568238
Ba2Ga2Mg5
data_[Ba2Mg5Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9115] _cell_length_b [4.9115] _cell_length_c [10.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2Mg5Ga2] _chemical_formula_sum '[Ba2 Mg5 Ga2]' _cell_volume [262.8219] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ba Ba1 1 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.5000 0.2576 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 Ga Ga4 2 0.5000 0.5000 0.1203 1 ]
agm004735424
LiMg4N8U3
data_[Li3Mg12U9N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.6818] _cell_length_b [6.6818] _cell_length_c [15.6077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiMg4U3N8] _chemical_formula_sum '[Li3 Mg12 U9 N24]' _cell_volume [603.4811] _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 Mg Mg1 9 0.0000 0.5000 0.5000 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 U U3 9 0.0000 0.5000 0.0000 1 N N4 18 0.0209 0.5104 0.2546 1 N N5 6 0.0000 0.0000 0.2483 1 ]
agm005203089
NNpPRu
data_[Np2P2Ru2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9472] _cell_length_b [3.9472] _cell_length_c [7.7997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NpPRuN] _chemical_formula_sum '[Np2 P2 Ru2 N2]' _cell_volume [121.5227] _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 0.5000 0.3597 1 P P1 2 0.0000 0.5000 0.8437 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.0000 0.5000 1 ]
agm004693633
Na3NiS8Zr3
data_[Na6Zr6Ni2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1007] _cell_length_b [7.1697] _cell_length_c [8.0694] _cell_angle_alpha [90.0000] _cell_angle_beta [123.1890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Zr3NiS8] _chemical_formula_sum '[Na6 Zr6 Ni2 S16]' _cell_volume [634.3004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.0000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.2500 0.2500 0.5000 1 Zr Zr3 2 0.0000 0.5000 0.5000 1 Ni Ni4 2 0.0000 0.0000 0.5000 1 S S5 8 0.0105 0.2210 0.3065 1 S S6 4 0.2161 0.5000 0.2518 1 S S7 4 0.2393 0.5000 0.7249 1 ]
agm003687911
Br12Rb6Te
data_[Rb18Te3Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.4008] _cell_length_b [14.4008] _cell_length_c [14.3805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Rb6TeBr12] _chemical_formula_sum '[Rb18 Te3 Br36]' _cell_volume [2582.7132] _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 [ Rb Rb0 18 0.0635 0.5912 0.3112 1 Te Te1 3 0.0000 0.0000 0.0000 1 Br Br2 18 0.0513 0.8748 0.8915 1 Br Br3 18 0.0705 0.8185 0.4021 1 ]
agm2000122785
ErS
data_[Er3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7986] _cell_length_b [3.7986] _cell_length_c [20.8984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErS] _chemical_formula_sum '[Er3 S3]' _cell_volume [301.5509] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.5000 0.5000 0.3781 1 Er Er1 1 0.0000 0.0000 0.5000 1 S S2 2 0.0000 0.0000 0.3589 1 S S3 1 0.5000 0.5000 0.5000 1 ]
agm006057719
Ir4La8Pb
data_[La16Ir8Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1008] _cell_length_b [8.6488] _cell_length_c [10.1829] _cell_angle_alpha [90.0000] _cell_angle_beta [133.0344] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8Ir4Pb] _chemical_formula_sum '[La16 Ir8 Pb2]' _cell_volume [907.7291] _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 8 0.0625 0.7346 0.3334 1 La La1 4 0.1843 0.5000 0.1519 1 La La2 4 0.1892 0.0000 0.1711 1 Ir Ir3 4 0.0000 0.2468 0.0000 1 Ir Ir4 4 0.2377 0.0000 0.4962 1 Pb Pb5 2 0.0000 0.0000 0.5000 1 ]
agm003531303
Sm8TlZn2
data_[Sm16Tl2Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3050] _cell_length_b [5.0868] _cell_length_c [8.0475] _cell_angle_alpha [90.0000] _cell_angle_beta [114.3216] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm8TlZn2] _chemical_formula_sum '[Sm16 Tl2 Zn4]' _cell_volume [645.5280] _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 0.0450 0.0000 0.7483 1 Sm Sm1 4 0.0977 0.5000 0.4670 1 Sm Sm2 4 0.1774 0.0000 0.2643 1 Sm Sm3 4 0.1805 0.5000 0.9655 1 Tl Tl4 2 0.0000 0.5000 0.0000 1 Zn Zn5 4 0.1971 0.0000 0.6523 1 ]
agm004863808
AcCe2ErSb4
data_[Ac1Ce2Er1Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8718] _cell_length_b [4.5492] _cell_length_c [7.8799] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcCe2ErSb4] _chemical_formula_sum '[Ac1 Ce2 Er1 Sb4]' _cell_volume [266.1054] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Ce Ce2 1 0.0000 0.5000 0.5000 1 Er Er3 1 0.5000 0.0000 0.5000 1 Sb Sb4 2 0.2408 0.0000 0.7340 1 Sb Sb5 2 0.2504 0.5000 0.2625 1 ]
agm005198643
CErHfSe
data_[Er3Hf3C3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5358] _cell_length_b [3.5358] _cell_length_c [19.5037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ErHfCSe] _chemical_formula_sum '[Er3 Hf3 C3 Se3]' _cell_volume [211.1604] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.8352 1 Hf Hf1 3 0.0000 0.0000 0.0385 1 C C2 3 0.0000 0.0000 0.4267 1 Se Se3 3 0.0000 0.0000 0.6081 1 ]
agm004903463
CrO8PmTa2
data_[Pm2Ta4Cr2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0961] _cell_length_b [6.7289] _cell_length_c [6.4476] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1210] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmTa2CrO8] _chemical_formula_sum '[Pm2 Ta4 Cr2 O16]' _cell_volume [307.8074] _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 0.5000 1 Ta Ta1 4 0.0226 0.5000 0.7599 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0064 0.2111 0.2194 1 O O4 4 0.1734 0.5000 0.5099 1 O O5 4 0.1934 0.5000 0.9987 1 ]
agm005014713
LaSSe2Tb
data_[La4Tb4Se8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1271] _cell_length_b [13.3446] _cell_length_c [9.7400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaTbSe2S] _chemical_formula_sum '[La4 Tb4 Se8 S4]' _cell_volume [536.4169] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.2637 0.7500 1 Se Se2 8 0.0000 0.3560 0.0636 1 S S3 4 0.0000 0.0886 0.2500 1 ]
agm001655949
Ca2FInNa
data_[Na1Ca2In1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0307] _cell_length_b [5.0307] _cell_length_c [4.7522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCa2InF] _chemical_formula_sum '[Na1 Ca2 In1 F1]' _cell_volume [120.2672] _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 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]