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agm001384206
EuIrPmTl
data_[Pm4Eu4Tl4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3905] _cell_length_b [7.3905] _cell_length_c [7.3905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmEuTlIr] _chemical_formula_sum '[Pm4 Eu4 Tl4 Ir4]' _cell_volume [403.6695] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm003327420
Bi3Nd2Sm3
data_[Nd4Sm6Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.4560] _cell_length_b [9.4560] _cell_length_c [6.5421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Nd2(SmBi)3] _chemical_formula_sum '[Nd4 Sm6 Bi6]' _cell_volume [506.5977] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.3333 0.6667 0.0000 1 Sm Sm1 6 0.0000 0.2461 0.7500 1 Bi Bi2 6 0.0000 0.3857 0.2500 1 ]
agm2000038666
Cr2Se5
data_[Cr4Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.6733] _cell_length_b [9.5957] _cell_length_c [18.4809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [107.5323] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cr2Se5] _chemical_formula_sum '[Cr4 Se10]' _cell_volume [1128.4509] _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 [ Cr Cr0 1 0.0802 0.3755 0.5166 1 Cr Cr1 1 0.5712 0.7834 0.4950 1 Cr Cr2 1 0.6189 0.3632 0.4878 1 Cr Cr3 1 0.9457 0.6357 0.5061 1 Se Se4 1 0.2501 0.8392 0.4717 1 Se Se5 1 0.2686 0.2283 0.4382 1 Se Se6 1 0.2784 0.6113 0.5671 1 Se Se7 1 0.2993 0.2310 0.5644 1 Se Se8 1 0.6296 0.6022 0.4228 1 Se Se9 1 0.7275 0.9924 0.4180 1 Se Se10 1 0.7514 0.1496 0.5200 1 Se Se11 1 0.8094 0.7925 0.5859 1 Se Se12 1 0.8207 0.4433 0.5973 1 Se Se13 1 0.9490 0.4523 0.4089 1 ]
agm005835383
Pb5TlY2
data_[Y4Tl2Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.8404] _cell_length_b [6.8404] _cell_length_c [9.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2TlPb5] _chemical_formula_sum '[Y4 Tl2 Pb10]' _cell_volume [462.0915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
agm005478858
AsCaCd4
data_[Ca4Cd16As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3642] _cell_length_b [8.3642] _cell_length_c [8.3642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCd4As] _chemical_formula_sum '[Ca4 Cd16 As4]' _cell_volume [585.1524] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Cd Cd1 16 0.1245 0.1245 0.6245 1 As As2 4 0.2500 0.2500 0.2500 1 ]
agm001830478
Ga3Pu
data_[Pu1Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9060] _cell_length_b [4.6089] _cell_length_c [5.9580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [PuGa3] _chemical_formula_sum '[Pu1 Ga3]' _cell_volume [79.7979] _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 0.0000 0.5000 0.3150 1 Ga Ga1 1 0.0000 0.0000 0.9825 1 Ga Ga2 1 0.5000 0.0000 0.5544 1 Ga Ga3 1 0.5000 0.5000 0.8148 1 ]
agm004729583
La4NdPr3S8
data_[La12Pr9Nd3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2605] _cell_length_b [8.2605] _cell_length_c [20.1820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Pr3NdS8] _chemical_formula_sum '[La12 Pr9 Nd3 S24]' _cell_volume [1192.6235] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 9 0.0000 0.5000 0.5000 1 La La1 3 -0.0000 -0.0000 0.5000 1 Pr Pr2 9 0.0000 0.5000 0.0000 1 Nd Nd3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0015 0.5008 0.7491 1 S S5 6 0.0000 0.0000 0.2505 1 ]
agm002636672
AsBr2Cd
data_[Cd4As4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3119] _cell_length_b [7.3119] _cell_length_c [7.3119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdAsBr2] _chemical_formula_sum '[Cd4 As4 Br8]' _cell_volume [390.9159] _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 [ Cd Cd0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
agm005930921
Br4CoLi2
data_[Li4Co2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.2919] _cell_length_b [6.2919] _cell_length_c [11.3504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Li2CoBr4] _chemical_formula_sum '[Li4 Co2 Br8]' _cell_volume [449.3431] _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 0.0000 0.5000 0.0000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.2285 0.7715 0.8866 1 ]
mp-1079063
LiN2Na5
data_[Na5Li1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3883] _cell_length_b [4.4499] _cell_length_c [7.6780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Na5LiN2] _chemical_formula_sum '[Na5 Li1 N2]' _cell_volume [149.9269] _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 2 0.0834 0.0000 0.8314 1 Na Na1 2 0.0917 0.5000 0.3327 1 Na Na2 1 0.5000 0.5000 0.0000 1 Li Li3 1 0.5000 0.0000 0.5000 1 N N4 1 0.0000 0.0000 0.5000 1 N N5 1 0.0000 0.5000 0.0000 1 ]
agm005095369
Br6CsHOs
data_[Cs1H1Os1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5863] _cell_length_b [6.8533] _cell_length_c [7.4132] _cell_angle_alpha [71.1701] _cell_angle_beta [74.0423] _cell_angle_gamma [87.7875] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsHOsBr6] _chemical_formula_sum '[Cs1 H1 Os1 Br6]' _cell_volume [304.0378] _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 [ Cs Cs0 1 0.0000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.0000 0.5000 1 Br Br3 2 0.1954 0.8400 0.4400 1 Br Br4 2 0.2618 0.0410 0.8097 1 Br Br5 2 0.4200 0.3509 0.3048 1 ]
agm004928689
CdHg6Sr2Zn
data_[Sr4Zn2Cd2Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3233] _cell_length_b [10.9382] _cell_length_c [7.0972] _cell_angle_alpha [90.0000] _cell_angle_beta [130.6075] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2ZnCdHg6] _chemical_formula_sum '[Sr4 Zn2 Cd2 Hg12]' _cell_volume [608.4143] _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 4 0.0000 0.2172 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.2585 0.0000 1 Hg Hg4 4 0.1543 0.5000 0.8085 1 Hg Hg5 4 0.2367 0.0000 0.5228 1 ]
agm005109974
HSnTa2
data_[Ta6Sn3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3021] _cell_length_b [3.3021] _cell_length_c [19.7730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ta2SnH] _chemical_formula_sum '[Ta6 Sn3 H3]' _cell_volume [186.7224] _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 [ Ta Ta0 3 0.0000 0.0000 0.7186 1 Ta Ta1 3 0.0000 0.0000 0.9499 1 Sn Sn2 3 0.0000 0.0000 0.5002 1 H H3 3 0.0000 0.0000 0.3322 1 ]
agm002024219
SiSn
data_[Si4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.4051] _cell_length_b [3.6903] _cell_length_c [7.9775] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9953] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SiSn] _chemical_formula_sum '[Si4 Sn4]' _cell_volume [185.1013] _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 0.1460 0.0000 0.9317 1 Sn Sn1 4 0.2000 0.5000 0.6578 1 ]
agm001324450
AgCdInPa
data_[Pa4Cd4In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _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 [216] _chemical_formula_structural [PaCdInAg] _chemical_formula_sum '[Pa4 Cd4 In4 Ag4]' _cell_volume [373.9887] _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 0.2500 0.2500 0.7500 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.0000 0.5000 1 ]
agm002715413
NbNiSb2
data_[Nb4Ni4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7424] _cell_length_b [6.7424] _cell_length_c [6.7424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbNiSb2] _chemical_formula_sum '[Nb4 Ni4 Sb8]' _cell_volume [306.5078] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.2500 0.2500 0.2500 1 ]
oqmd-3793826
Ca12Li6Mo4N16O3
data_[Li24Ca48Mo16N64O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [12.9935] _cell_length_b [12.9935] _cell_length_c [12.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Li6Ca12Mo4N16O3] _chemical_formula_sum '[Li24 Ca48 Mo16 N64 O12]' _cell_volume [2193.7031] _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 24 0.0000 0.2500 0.2252 1 Ca Ca1 48 0.0362 0.4244 0.3662 1 Mo Mo2 16 0.1128 0.8872 0.3872 1 N N3 48 0.0253 0.3926 0.1595 1 N N4 16 0.0544 0.5544 0.9456 1 O O5 12 0.0000 0.2500 0.3750 1 ]
agm2000144292
Cl6DyZr
data_[Dy1Zr1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.7598] _cell_length_b [6.7598] _cell_length_c [17.9701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [DyZrCl6] _chemical_formula_sum '[Dy1 Zr1 Cl6]' _cell_volume [711.1309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.3333 0.6667 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Cl Cl2 6 0.0270 0.3232 0.5826 1 ]
agm005443956
BrIrPb4
data_[Ir4Pb16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.8934] _cell_length_b [8.8934] _cell_length_c [8.8934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [IrPb4Br] _chemical_formula_sum '[Ir4 Pb16 Br4]' _cell_volume [703.3943] _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 [ Ir Ir0 4 0.0000 0.0000 0.0000 1 Pb Pb1 16 0.1260 0.1260 0.6260 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]
oqmd-9713655
Ga2LiNSr3
data_[Sr48Li16Ga32N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [13.8145] _cell_length_b [13.8145] _cell_length_c [13.8145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sr3LiGa2N] _chemical_formula_sum '[Sr48 Li16 Ga32 N16]' _cell_volume [2636.3437] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 48 0.0000 0.0000 0.1966 1 Li Li1 16 0.1250 0.1250 0.6250 1 Ga Ga2 32 0.0699 0.4301 0.0699 1 N N3 16 0.1250 0.1250 0.1250 1 ]
oqmd-9204534
CNbPSe2
data_[Nb1P1C1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3652] _cell_length_b [3.3652] _cell_length_c [9.9853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [NbPCSe2] _chemical_formula_sum '[Nb1 P1 C1 Se2]' _cell_volume [97.9292] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.6667 0.3333 0.1202 1 P P1 1 0.3333 0.6667 0.8570 1 C C2 1 0.0000 0.0000 0.0192 1 Se Se3 1 0.3333 0.6667 0.3006 1 Se Se4 1 0.6667 0.3333 0.7031 1 ]
agm004772661
Cd2Hg4InK
data_[K3Cd6In3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0736] _cell_length_b [5.0736] _cell_length_c [30.7977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KCd2InHg4] _chemical_formula_sum '[K3 Cd6 In3 Hg12]' _cell_volume [686.5706] _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 0.0000 1 Cd Cd1 6 0.0000 0.0000 0.2415 1 In In2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 6 0.0000 0.0000 0.1278 1 Hg Hg4 6 0.0000 0.0000 0.3922 1 ]
agm004090785
CoHg2Ta
data_[Ta2Co2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8619] _cell_length_b [8.7263] _cell_length_c [2.8348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaCoHg2] _chemical_formula_sum '[Ta2 Co2 Hg4]' _cell_volume [145.0089] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.5000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.0000 1 ]
agm001627043
HfNPbY2
data_[Y2Hf1Pb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9661] _cell_length_b [4.9661] _cell_length_c [4.3532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2HfPbN] _chemical_formula_sum '[Y2 Hf1 Pb1 N1]' _cell_volume [107.3584] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm005099055
AgCsI6Te
data_[Cs1Ag1Te1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.8548] _cell_length_b [7.8548] _cell_length_c [8.7064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsAgTeI6] _chemical_formula_sum '[Cs1 Ag1 Te1 I6]' _cell_volume [465.2033] _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 [ Cs Cs0 1 0.3333 0.6667 0.0000 1 Ag Ag1 1 0.6667 0.3333 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 I I3 6 0.3259 0.0327 0.6979 1 ]
agm004160493
FeMgRu2
data_[Mg2Fe2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0401] _cell_length_b [4.2588] _cell_length_c [8.6423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MgFeRu2] _chemical_formula_sum '[Mg2 Fe2 Ru4]' _cell_volume [111.8950] _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 0.5000 0.2463 1 Fe Fe1 2 0.0000 0.0000 0.4915 1 Ru Ru2 2 0.0000 0.0000 0.0065 1 Ru Ru3 2 0.0000 0.5000 0.7557 1 ]
agm001613470
GaHMn2Ti
data_[Ti1Mn2Ga1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8600] _cell_length_b [3.8600] _cell_length_c [3.7272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiMn2GaH] _chemical_formula_sum '[Ti1 Mn2 Ga1 H1]' _cell_volume [55.5338] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm002350050
GdPPd2
data_[Gd3P3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2331] _cell_length_b [4.2331] _cell_length_c [14.4250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdPPd2] _chemical_formula_sum '[Gd3 P3 Pd6]' _cell_volume [223.8489] _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 [ Gd Gd0 3 -0.0000 -0.0000 0.0000 1 P P1 3 0.0000 0.0000 0.5000 1 Pd Pd2 6 0.0000 0.0000 0.2130 1 ]
agm2000077501
F2In2Tl
data_[Tl2In4F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.3821] _cell_length_b [13.4516] _cell_length_c [18.8989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlIn2F2] _chemical_formula_sum '[Tl2 In4 F4]' _cell_volume [859.7871] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.5000 0.3816 0.4031 1 In In1 2 0.0000 0.2240 0.4984 1 In In2 1 0.0000 0.0000 0.4943 1 In In3 1 0.0000 0.5000 0.6094 1 F F4 2 0.0000 0.3222 0.5844 1 F F5 1 0.5000 0.0000 0.4168 1 F F6 1 0.5000 0.5000 0.5077 1 ]
agm003340323
Dy3Hg2In4
data_[Dy3In4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7442] _cell_length_b [7.7442] _cell_length_c [4.4369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy3(In2Hg)2] _chemical_formula_sum '[Dy3 In4 Hg2]' _cell_volume [230.4428] _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 3 0.0000 0.5925 0.5000 1 In In1 3 0.0000 0.2601 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.3333 0.6667 0.0000 1 ]
agm005450758
ErO2
data_[Er2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.1744] _cell_length_b [3.6068] _cell_length_c [6.1426] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2424] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ErO2] _chemical_formula_sum '[Er2 O4]' _cell_volume [87.8355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.1664 0.2500 0.8145 1 O O1 2 0.1829 0.7500 0.5566 1 O O2 2 0.2681 0.7500 0.0478 1 ]
agm005086591
AuCuF6Li
data_[Li2Cu2Au2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1614] _cell_length_b [5.1614] _cell_length_c [9.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [LiCuAuF6] _chemical_formula_sum '[Li2 Cu2 Au2 F12]' _cell_volume [219.9379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.7500 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0151 0.3484 0.1346 1 ]
agm004903549
NpO8PdTl2
data_[Np1Tl2Pd1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1341] _cell_length_b [6.5109] _cell_length_c [5.2264] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NpTl2PdO8] _chemical_formula_sum '[Np1 Tl2 Pd1 O8]' _cell_volume [174.4016] _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 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.5000 0.2589 0.5000 1 Pd Pd2 1 0.0000 0.5000 0.0000 1 O O3 4 0.1819 0.2468 0.8424 1 O O4 2 0.2695 0.5000 0.3085 1 O O5 2 0.2834 0.0000 0.3052 1 ]
agm005110168
GaSbSn2
data_[Ga2Sn4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.4138] _cell_length_b [4.2464] _cell_length_c [7.6132] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2331] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [GaSn2Sb] _chemical_formula_sum '[Ga2 Sn4 Sb2]' _cell_volume [223.4044] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0018 0.5000 0.4980 1 Sn Sn1 2 0.0949 0.0000 0.2629 1 Sn Sn2 2 0.2405 0.0000 0.7359 1 Sb Sb3 2 0.1628 0.5000 0.0032 1 ]
agm004449587
BrTe
data_[Te8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.6416] _cell_length_b [9.6416] _cell_length_c [9.6416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [TeBr] _chemical_formula_sum '[Te8 Br8]' _cell_volume [896.2783] _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 [ Te Te0 8 0.1984 0.8016 0.1984 1 Br Br1 8 0.1491 0.1491 0.1491 1 ]
oqmd-6874452
Cs2NbS4Tl
data_[Cs4Nb2Tl2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.4911] _cell_length_b [8.4911] _cell_length_c [7.7538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Cs2NbTlS4] _chemical_formula_sum '[Cs4 Nb2 Tl2 S8]' _cell_volume [559.0368] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.0000 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 S S3 8 0.1526 0.1526 0.8201 1 ]
agm002854765
HfMn2Ru
data_[Hf4Mn8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0309] _cell_length_b [7.0309] _cell_length_c [5.2862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfMn2Ru] _chemical_formula_sum '[Hf4 Mn8 Ru4]' _cell_volume [261.3150] _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 0.0000 0.0000 0.0000 1 Mn Mn1 8 0.2160 0.2500 0.6250 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
agm001236856
BiCdZn
data_[Zn4Cd4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7820] _cell_length_b [6.7820] _cell_length_c [6.7820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCdBi] _chemical_formula_sum '[Zn4 Cd4 Bi4]' _cell_volume [311.9363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
agm004508256
Ge3Mg4SiSr2
data_[Sr2Mg4Si1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5346] _cell_length_b [4.5346] _cell_length_c [11.4503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Mg4SiGe3] _chemical_formula_sum '[Sr2 Mg4 Si1 Ge3]' _cell_volume [235.4458] _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 0.7443 1 Mg Mg1 2 0.0000 0.5000 0.3679 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 Mg Mg3 1 0.5000 0.5000 0.0000 1 Si Si4 1 0.5000 0.5000 0.5000 1 Ge Ge5 2 0.0000 0.5000 0.1385 1 Ge Ge6 1 0.0000 0.0000 0.5000 1 ]
oqmd-8274107
Cu4Rb2S9Tm4
data_[Rb4Tm8Cu8S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7897] _cell_length_b [3.9164] _cell_length_c [15.7925] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3108] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Tm4Cu4S9] _chemical_formula_sum '[Rb4 Tm8 Cu8 S18]' _cell_volume [804.8929] _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 0.0286 0.5000 0.7711 1 Tm Tm1 4 0.1539 0.0000 0.0546 1 Tm Tm2 4 0.2320 0.5000 0.6040 1 Cu Cu3 4 0.0700 0.0000 0.4608 1 Cu Cu4 4 0.2489 0.5000 0.2296 1 S S5 4 0.1090 0.0000 0.6247 1 S S6 4 0.1417 0.5000 0.4254 1 S S7 4 0.1560 0.0000 0.2230 1 S S8 4 0.2051 0.0000 0.9012 1 S S9 2 0.0000 0.5000 0.0000 1 ]
agm002401063
AsAu3Hf
data_[Hf1As1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1762] _cell_length_b [5.1762] _cell_length_c [5.1762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfAsAu3] _chemical_formula_sum '[Hf1 As1 Au3]' _cell_volume [138.6877] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 As As1 1 0.5000 0.5000 0.5000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
agm003838293
IrSbTl
data_[Tl1Sb1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.7834] _cell_length_b [4.7834] _cell_length_c [3.3155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TlSbIr] _chemical_formula_sum '[Tl1 Sb1 Ir1]' _cell_volume [65.6991] _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 0.6667 0.3333 0.5000 1 Sb Sb1 1 0.3333 0.6667 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
agm003691729
AuIn6Tm12
data_[Tm36In18Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.3057] _cell_length_b [13.3057] _cell_length_c [12.1578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tm12In6Au] _chemical_formula_sum '[Tm36 In18 Au3]' _cell_volume [1864.0524] _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 [ Tm Tm0 18 0.0377 0.8251 0.3941 1 Tm Tm1 18 0.0505 0.8448 0.8891 1 In In2 18 0.0503 0.7824 0.6476 1 Au Au3 3 0.0000 0.0000 0.0000 1 ]
agm002859803
NReZn2
data_[Zn8Re4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4714] _cell_length_b [7.4714] _cell_length_c [3.9578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2ReN] _chemical_formula_sum '[Zn8 Re4 N4]' _cell_volume [220.9301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.1563 0.2500 0.6250 1 Re Re1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm005810128
Hf6In2N
data_[Hf24In8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9234] _cell_length_b [8.9234] _cell_length_c [8.9234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf6In2N] _chemical_formula_sum '[Hf24 In8 N4]' _cell_volume [710.5554] _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 24 0.0000 0.0000 0.2453 1 In In1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm002994782
Cd2Hf2Mg
data_[Hf4Mg2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.7109] _cell_length_b [8.7109] _cell_length_c [3.0735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2MgCd2] _chemical_formula_sum '[Hf4 Mg2 Cd4]' _cell_volume [233.2196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.1207 0.3793 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.1759 0.6759 0.5000 1 ]
agm004994812
CuS2SeTl
data_[Tl4Cu4Se4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [5.6678] _cell_length_b [11.4224] _cell_length_c [7.1003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [TlCuSeS2] _chemical_formula_sum '[Tl4 Cu4 Se4 S8]' _cell_volume [459.6774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.2500 0.7344 1 Cu Cu1 4 0.2500 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 S S3 8 0.0000 0.1032 0.3068 1 ]
agm001005897
CdNdO
data_[Nd4Cd4O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8209] _cell_length_b [3.8209] _cell_length_c [18.0616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdCdO] _chemical_formula_sum '[Nd4 Cd4 O4]' _cell_volume [263.6891] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0800 1 Cd Cd1 4 0.0000 0.0000 0.2884 1 O O2 4 0.0000 0.5000 0.0000 1 ]
agm003575360
HgPm3Se6
data_[Pm12Hg4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.4582] _cell_length_b [13.8415] _cell_length_c [7.1600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm3HgSe6] _chemical_formula_sum '[Pm12 Hg4 Se24]' _cell_volume [1135.5698] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1813 0.0962 0.4841 1 Pm Pm1 4 0.0000 0.4015 0.3820 1 Hg Hg2 4 0.0000 0.2087 0.0051 1 Se Se3 8 0.1620 0.4636 0.6822 1 Se Se4 8 0.1811 0.2706 0.2181 1 Se Se5 4 0.0000 0.0316 0.1880 1 Se Se6 4 0.0000 0.2268 0.6415 1 ]
agm001383650
EuHoLiPm
data_[Li4Pm4Eu4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0024] _cell_length_b [8.0024] _cell_length_c [8.0024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPmEuHo] _chemical_formula_sum '[Li4 Pm4 Eu4 Ho4]' _cell_volume [512.4649] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Eu Eu2 4 0.2500 0.2500 0.2500 1 Ho Ho3 4 0.0000 0.0000 0.5000 1 ]
agm003077402
HPd3Tl
data_[Tl4H4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4618] _cell_length_b [3.8803] _cell_length_c [6.5950] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1586] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlHPd3] _chemical_formula_sum '[Tl4 H4 Pd12]' _cell_volume [301.2400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1423 0.0000 0.5030 1 Pd Pd1 4 0.0580 0.0000 0.8472 1 H H2 4 0.0712 0.5000 0.8451 1 Pd Pd3 4 0.1139 0.5000 0.1779 1 Pd Pd4 4 0.2203 0.5000 0.8321 1 ]
agm004519809
La2Pt4Sb3Zr
data_[La2Zr1Sb3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5543] _cell_length_b [4.5543] _cell_length_c [11.1387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2ZrSb3Pt4] _chemical_formula_sum '[La2 Zr1 Sb3 Pt4]' _cell_volume [231.0348] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7719 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.1316 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3667 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm003601564
ClHgIn
data_[In2Hg2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3476] _cell_length_b [4.3476] _cell_length_c [11.0192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [InHgCl] _chemical_formula_sum '[In2 Hg2 Cl2]' _cell_volume [208.2791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.3429 1 Hg Hg1 2 0.0000 0.5000 0.0467 1 Cl Cl2 2 0.0000 0.5000 0.6114 1 ]
agm005643423
Sc4Th5Tm2
data_[Tm4Th10Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.3208] _cell_length_b [3.5093] _cell_length_c [8.4771] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1465] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2Th5Sc4] _chemical_formula_sum '[Tm4 Th10 Sc8]' _cell_volume [637.8157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1795 0.5000 0.9568 1 Th Th1 4 0.0904 0.5000 0.2187 1 Th Th2 4 0.1411 0.0000 0.5927 1 Th Th3 2 0.0000 0.5000 0.5000 1 Sc Sc4 4 0.0455 0.0000 0.8541 1 Sc Sc5 4 0.2244 0.0000 0.3232 1 ]
agm001990431
Co2HoSi
data_[Ho3Co6Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9688] _cell_length_b [3.9688] _cell_length_c [14.0083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoCo2Si] _chemical_formula_sum '[Ho3 Co6 Si3]' _cell_volume [191.0903] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Co Co1 6 0.0000 0.0000 0.1950 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 ]
mp-2713959
AlLaO12S3
data_[La6Al6S18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [8.8260] _cell_length_b [8.8260] _cell_length_c [23.5640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [LaAl(SO4)3] _chemical_formula_sum '[La6 Al6 S18 O72]' _cell_volume [1589.6874] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.1048 1 La La1 2 0.0000 0.0000 0.3839 1 La La2 2 0.3333 0.6667 0.5712 1 Al Al3 2 0.3333 0.6667 0.0673 1 Al Al4 2 0.3333 0.6667 0.2629 1 Al Al5 2 0.3333 0.6667 0.7735 1 S S6 6 0.0268 0.6397 0.6810 1 S S7 6 0.0464 0.4033 0.1693 1 S S8 3 0.0000 0.2964 0.5000 1 S S9 3 0.0000 0.6752 0.0000 1 O O10 6 0.0080 0.2056 0.4481 1 O O11 6 0.0155 0.8005 0.6791 1 O O12 6 0.0273 0.2278 0.1638 1 O O13 6 0.0479 0.7974 0.9511 1 O O14 6 0.0843 0.6088 0.6251 1 O O15 6 0.1285 0.5088 0.1169 1 O O16 6 0.1300 0.5142 0.8226 1 O O17 6 0.1481 0.6366 0.3093 1 O O18 6 0.1527 0.6553 0.0160 1 O O19 6 0.1563 0.6653 0.7256 1 O O20 6 0.1578 0.4697 0.5011 1 O O21 6 0.1592 0.4851 0.2191 1 ]
agm003654221
CsPb4S5
data_[Cs2Pb8S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.9267] _cell_length_b [10.7321] _cell_length_c [8.1481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CsPb4S5] _chemical_formula_sum '[Cs2 Pb8 S10]' _cell_volume [693.1583] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.8761 1 Pb Pb1 4 0.0000 0.3348 0.1097 1 Pb Pb2 4 0.2194 0.0000 0.3917 1 S S3 8 0.2368 0.3156 0.8148 1 S S4 2 0.0000 0.5000 0.4258 1 ]
agm2000096250
ClNdTl2
data_[Nd2Tl4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.8980] _cell_length_b [18.3012] _cell_length_c [9.6712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [NdTl2Cl] _chemical_formula_sum '[Nd2 Tl4 Cl2]' _cell_volume [866.9264] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.2500 0.5000 0.7388 1 Tl Tl1 4 0.2500 0.4098 0.0868 1 Cl Cl2 2 0.2500 0.5000 0.4110 1 ]
agm005827994
Cl3H2Nd
data_[Nd2H4Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.7596] _cell_length_b [7.7596] _cell_length_c [7.5272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NdH2Cl3] _chemical_formula_sum '[Nd2 H4 Cl6]' _cell_volume [392.5052] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 H H1 4 0.3333 0.6667 0.9538 1 Cl Cl2 6 0.1517 0.3035 0.2500 1 ]
agm002070250
GaH2Sb
data_[Ga2Sb2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5390] _cell_length_b [4.5390] _cell_length_c [6.3258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [GaSbH2] _chemical_formula_sum '[Ga2 Sb2 H4]' _cell_volume [130.3287] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.7500 1 H H2 4 0.0000 0.5000 0.1895 1 ]
oqmd-9909711
Ga2Na8O7
data_[Na32Ga8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6046] _cell_length_b [10.9043] _cell_length_c [9.9717] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5917] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na8Ga2O7] _chemical_formula_sum '[Na32 Ga8 O28]' _cell_volume [891.8685] _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 0.0018 0.7300 0.1285 1 Na Na1 4 0.0661 0.5284 0.6445 1 Na Na2 4 0.1601 0.0037 0.4838 1 Na Na3 4 0.2123 0.7486 0.4293 1 Na Na4 4 0.2421 0.0523 0.7895 1 Na Na5 4 0.3821 0.5252 0.5787 1 Na Na6 4 0.3935 0.2402 0.4671 1 Na Na7 4 0.4144 0.5387 0.8559 1 Ga Ga8 4 0.1915 0.2168 0.1532 1 Ga Ga9 4 0.4076 0.7030 0.2265 1 O O10 4 0.0421 0.1504 0.6075 1 O O11 4 0.1723 0.1161 0.9960 1 O O12 4 0.1790 0.1176 0.3016 1 O O13 4 0.2494 0.6749 0.6825 1 O O14 4 0.3943 0.6102 0.0668 1 O O15 4 0.3968 0.1988 0.7161 1 O O16 4 0.3978 0.6113 0.3801 1 ]
agm005147191
Ce2N5PaTc
data_[Ce4Pa2Tc2N10] 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 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4562] _cell_length_b [6.4562] _cell_length_c [5.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ce2PaTcN5] _chemical_formula_sum '[Ce4 Pa2 Tc2 N10]' _cell_volume [244.6980] _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 0.1654 0.3346 0.5000 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 N N3 8 0.1603 0.6603 0.2262 1 N N4 2 0.0000 0.0000 0.5000 1 ]
agm004962726
Cl6Na2PrTl
data_[Na6Pr3Tl3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.3370] _cell_length_b [7.3370] _cell_length_c [19.8272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Na2PrTlCl6] _chemical_formula_sum '[Na6 Pr3 Tl3 Cl18]' _cell_volume [924.3347] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.4802 1 Na Na1 3 0.0000 0.0000 0.9917 1 Pr Pr2 3 0.0000 0.0000 0.6790 1 Tl Tl3 3 0.0000 0.0000 0.1969 1 Cl Cl4 9 0.0110 0.3396 0.7445 1 Cl Cl5 9 0.0250 0.6115 0.2522 1 ]
agm001417975
EuHg
data_[Eu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0829] _cell_length_b [11.9403] _cell_length_c [5.1067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [EuHg] _chemical_formula_sum '[Eu4 Hg4]' _cell_volume [248.9546] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.3600 0.2500 1 Hg Hg1 4 0.0000 0.0841 0.2500 1 ]
agm005751338
ClRhTb2
data_[Tb2Rh1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0267] _cell_length_b [4.0267] _cell_length_c [7.7636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Tb2RhCl] _chemical_formula_sum '[Tb2 Rh1 Cl1]' _cell_volume [109.0168] _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 0.3333 0.6667 0.5249 1 Tb Tb1 1 0.6667 0.3333 0.1425 1 Rh Rh2 1 0.0000 0.0000 0.3262 1 Cl Cl3 1 0.6667 0.3333 0.7783 1 ]
agm002558928
O3SnV
data_[V1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9094] _cell_length_b [3.9094] _cell_length_c [3.9094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VSnO3] _chemical_formula_sum '[V1 Sn1 O3]' _cell_volume [59.7499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
oqmd-3328338
CoErNO
data_[Er2Co2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5893] _cell_length_b [3.5893] _cell_length_c [7.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ErCoNO] _chemical_formula_sum '[Er2 Co2 N2 O2]' _cell_volume [98.6498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.5000 0.8452 1 Co Co1 2 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.3569 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm001363413
BeErGaPm
data_[Pm4Er4Be4Ga4] 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 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0635] _cell_length_b [7.0635] _cell_length_c [7.0635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmErBeGa] _chemical_formula_sum '[Pm4 Er4 Be4 Ga4]' _cell_volume [352.4137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.2500 0.2500 0.7500 1 Ga Ga3 4 0.2500 0.2500 0.2500 1 ]
oqmd-9520850
CuGaO4Rh
data_[Ga4Cu4Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [6.0019] _cell_length_b [6.0019] _cell_length_c [8.3892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [91] _chemical_formula_structural [GaCuRhO4] _chemical_formula_sum '[Ga4 Cu4 Rh4 O16]' _cell_volume [302.2042] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.2528 0.0000 1 Cu Cu1 4 0.2526 0.5000 0.7500 1 Rh Rh2 4 0.2538 0.2538 0.3750 1 O O3 8 0.0279 0.2449 0.7616 1 O O4 8 0.2461 0.4751 0.9944 1 ]
agm005622331
Hg2Pr3Sm
data_[Pr6Sm2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.3294] _cell_length_b [9.7168] _cell_length_c [7.1771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Pr3SmHg2] _chemical_formula_sum '[Pr6 Sm2 Hg4]' _cell_volume [371.6631] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0552 0.4862 1 Pr Pr1 2 0.0000 0.3284 0.8247 1 Pr Pr2 2 0.5000 0.1751 0.1741 1 Sm Sm3 2 0.5000 0.4448 0.5141 1 Hg Hg4 2 0.0000 0.3520 0.2714 1 Hg Hg5 2 0.5000 0.1508 0.7295 1 ]
agm001529297
NaPbTe2V
data_[Na1V1Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5267] _cell_length_b [5.5267] _cell_length_c [5.1926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaVTe2Pb] _chemical_formula_sum '[Na1 V1 Te2 Pb1]' _cell_volume [158.6058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
agm001095292
AcNi2Tm
data_[Ac4Tm4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0354] _cell_length_b [7.0354] _cell_length_c [7.0354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcTmNi2] _chemical_formula_sum '[Ac4 Tm4 Ni8]' _cell_volume [348.2298] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
agm001923053
CrHfLuTc
data_[Lu4Hf4Cr4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6811] _cell_length_b [6.6811] _cell_length_c [6.6811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuHfCrTc] _chemical_formula_sum '[Lu4 Hf4 Cr4 Tc4]' _cell_volume [298.2217] _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 [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Tc Tc3 4 0.2500 0.2500 0.2500 1 ]
agm001835182
DyGdTe
data_[Gd2Dy2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8844] _cell_length_b [3.8844] _cell_length_c [11.6316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdDyTe] _chemical_formula_sum '[Gd2 Dy2 Te2]' _cell_volume [175.5076] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.0106 1 Dy Dy1 2 0.0000 0.0000 0.3191 1 Te Te2 2 0.0000 0.0000 0.6703 1 ]
agm002800359
Be2InNa
data_[Na4Be8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.4106] _cell_length_b [4.4106] _cell_length_c [17.3096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [NaBe2In] _chemical_formula_sum '[Na4 Be8 In4]' _cell_volume [336.7294] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Be Be1 8 0.0000 0.2500 0.1250 1 In In2 4 0.0000 0.0000 0.0000 1 ]
agm001799082
GeIInTe2
data_[In1Ge1Te2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7088] _cell_length_b [5.7088] _cell_length_c [5.7510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InGeTe2I] _chemical_formula_sum '[In1 Ge1 Te2 I1]' _cell_volume [187.4249] _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 [ In In0 1 0.0000 0.0000 0.0000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
agm001530365
BPSiZr2
data_[Zr2Si1B1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9364] _cell_length_b [4.9364] _cell_length_c [4.2452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2SiBP] _chemical_formula_sum '[Zr2 Si1 B1 P1]' _cell_volume [103.4477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Si Si1 1 0.0000 0.0000 0.0000 1 B B2 1 0.5000 0.5000 0.5000 1 P P3 1 0.0000 0.0000 0.5000 1 ]
agm002319113
CuPuS3Si
data_[Pu2Cu2Si2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.1620] _cell_length_b [10.3308] _cell_length_c [6.2613] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PuCuSiS3] _chemical_formula_sum '[Pu2 Cu2 Si2 S6]' _cell_volume [254.6322] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0213 0.2500 0.5554 1 Cu Cu2 2 0.4947 0.7500 0.0083 1 S S3 4 0.3681 0.0807 0.7262 1 S S4 2 0.0903 0.2500 0.1904 1 ]
agm005798225
PbPt2Sr6
data_[Sr24Pt8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.2481] _cell_length_b [10.7356] _cell_length_c [11.4723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr6Pt2Pb] _chemical_formula_sum '[Sr24 Pt8 Pb4]' _cell_volume [1262.1676] _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 8 0.0000 0.1968 0.2416 1 Sr Sr1 8 0.1802 0.5000 0.1609 1 Sr Sr2 8 0.2128 0.3240 0.5000 1 Pt Pt3 4 0.0000 0.3219 0.0000 1 Pt Pt4 4 0.0000 0.5000 0.3760 1 Pb Pb5 2 0.0000 0.0000 0.0000 1 Pb Pb6 2 0.0000 0.0000 0.5000 1 ]
agm003756261
Au4GeHg
data_[Hg8Ge8Au32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.9466] _cell_length_b [7.3514] _cell_length_c [17.8447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [HgGeAu4] _chemical_formula_sum '[Hg8 Ge8 Au32]' _cell_volume [911.2709] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 8 0.0000 0.2233 0.0000 1 Ge Ge1 8 0.2500 0.0000 0.2500 1 Au Au2 16 0.0000 0.2266 0.1721 1 Au Au3 16 0.2176 0.0000 0.4104 1 ]
agm006036896
IrN2Na4
data_[Na12Ir3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6711] _cell_length_b [4.6711] _cell_length_c [20.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4IrN2] _chemical_formula_sum '[Na12 Ir3 N6]' _cell_volume [380.4439] _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 0.2110 1 Na Na1 6 0.0000 0.0000 0.3906 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 N N3 6 0.0000 0.0000 0.0917 1 ]
agm003528291
AuCd2K8
data_[K16Cd4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.0842] _cell_length_b [6.0797] _cell_length_c [8.3769] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0362] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K8Cd2Au] _chemical_formula_sum '[K16 Cd4 Au2]' _cell_volume [1069.4598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0224 0.0000 0.7950 1 K K1 4 0.0920 0.5000 0.4233 1 K K2 4 0.1538 0.5000 0.9614 1 K K3 4 0.2127 0.0000 0.3025 1 Cd Cd4 4 0.1781 0.0000 0.7084 1 Au Au5 2 0.0000 0.5000 0.0000 1 ]
oqmd-6561830
BrClNd2Si2
data_[Nd2Si2Br1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1114] _cell_length_b [4.1114] _cell_length_c [11.1796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Nd2Si2BrCl] _chemical_formula_sum '[Nd2 Si2 Br1 Cl1]' _cell_volume [163.6586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.3333 0.6667 0.1767 1 Nd Nd1 1 0.3333 0.6667 0.8172 1 Si Si2 1 0.0000 0.0000 0.9900 1 Si Si3 1 0.6667 0.3333 0.0041 1 Br Br4 1 0.0000 0.0000 0.3461 1 Cl Cl5 1 0.6667 0.3333 0.6659 1 ]
agm001032659
HNTa
data_[Ta4H4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8839] _cell_length_b [6.5878] _cell_length_c [5.2690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TaHN] _chemical_formula_sum '[Ta4 H4 N4]' _cell_volume [100.1047] _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 0.0000 1 H H1 4 0.0000 0.3991 0.2500 1 N N2 4 0.0000 0.3017 0.7500 1 ]
agm001922699
AlHfPaRe
data_[Hf4Pa4Al4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7067] _cell_length_b [6.7067] _cell_length_c [6.7067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfPaAlRe] _chemical_formula_sum '[Hf4 Pa4 Al4 Re4]' _cell_volume [301.6694] _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 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.0000 0.0000 0.0000 1 ]
agm001849620
LaSbTh
data_[La2Th2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.1785] _cell_length_b [4.1785] _cell_length_c [10.7844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaThSb] _chemical_formula_sum '[La2 Th2 Sb2]' _cell_volume [188.2958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.9335 1 Th Th1 2 0.0000 0.0000 0.6377 1 Sb Sb2 2 0.0000 0.0000 0.2788 1 ]
agm003454379
AcPr2Te4
data_[Ac4Pr8Te16] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5188] _cell_length_b [14.8906] _cell_length_c [15.5154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ac(PrTe2)2] _chemical_formula_sum '[Ac4 Pr8 Te16]' _cell_volume [1044.0035] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3792 0.2500 1 Pr Pr1 8 0.0000 0.1305 0.0643 1 Te Te2 8 0.0000 0.2255 0.6229 1 Te Te3 4 0.0000 0.0427 0.2500 1 Te Te4 4 0.0000 0.5000 0.0000 1 ]
agm005888189
Ni12Sn3Te
data_[Ni12Sn3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7399] _cell_length_b [3.7399] _cell_length_c [14.9161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ni12Sn3Te] _chemical_formula_sum '[Ni12 Sn3 Te1]' _cell_volume [208.6263] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.5000 0.1246 1 Ni Ni1 4 0.0000 0.5000 0.3750 1 Ni Ni2 2 0.5000 0.5000 0.2484 1 Ni Ni3 1 0.5000 0.5000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.5000 1 Sn Sn5 2 0.0000 0.0000 0.2516 1 Sn Sn6 1 0.0000 0.0000 0.5000 1 Te Te7 1 0.0000 0.0000 0.0000 1 ]
agm002729427
CrS2Ti
data_[Ti4Cr4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0522] _cell_length_b [6.0522] _cell_length_c [6.0522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCrS2] _chemical_formula_sum '[Ti4 Cr4 S8]' _cell_volume [221.6922] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
agm002420777
Be3InPd
data_[Be3In1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3078] _cell_length_b [4.3078] _cell_length_c [4.3078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3InPd] _chemical_formula_sum '[Be3 In1 Pd1]' _cell_volume [79.9430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 3 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
agm004052052
RuSi2Y
data_[Y2Si4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1926] _cell_length_b [4.4976] _cell_length_c [9.5708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YSi2Ru] _chemical_formula_sum '[Y2 Si4 Ru2]' _cell_volume [137.4261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.4941 1 Si Si1 2 0.0000 0.0000 0.0125 1 Si Si2 2 0.0000 0.5000 0.2807 1 Ru Ru3 2 0.0000 0.5000 0.7127 1 ]
agm002090702
AsLi2Mg
data_[Li12Mg6As6] 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 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3209] _cell_length_b [4.3209] _cell_length_c [27.9495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Li2MgAs] _chemical_formula_sum '[Li12 Mg6 As6]' _cell_volume [451.9102] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.1088 1 Li Li1 3 0.0000 0.0000 0.2647 1 Li Li2 3 0.0000 0.0000 0.4106 1 Li Li3 3 0.0000 0.0000 0.8147 1 Mg Mg4 3 0.0000 0.0000 0.0059 1 Mg Mg5 3 0.0000 0.0000 0.5362 1 As As6 3 0.0000 0.0000 0.7179 1 As As7 3 0.0000 0.0000 0.9113 1 ]
agm001290603
AcGeHgPr
data_[Ac4Pr4Hg4Ge4] 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 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7758] _cell_length_b [7.7758] _cell_length_c [7.7758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPrHgGe] _chemical_formula_sum '[Ac4 Pr4 Hg4 Ge4]' _cell_volume [470.1449] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm005963071
Hg2PdRb2
data_[Rb8Hg8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.5988] _cell_length_b [15.2176] _cell_length_c [6.8085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Rb2Hg2Pd] _chemical_formula_sum '[Rb8 Hg8 Pd4]' _cell_volume [787.3039] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2052 0.1447 0.0000 1 Hg Hg1 8 0.2057 0.6060 0.5000 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
agm001073953
Al2Au4Hf
data_[Hf2Al4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2183] _cell_length_b [5.2183] _cell_length_c [12.9210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(AlAu2)2] _chemical_formula_sum '[Hf2 Al4 Au8]' _cell_volume [351.8434] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.3996 1 Au Au2 4 0.0000 0.0000 0.2088 1 Au Au3 4 0.0000 0.5000 0.0000 1 ]
agm004909871
AgCuF8Tl2
data_[Tl2Cu1Ag1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2513] _cell_length_b [5.6059] _cell_length_c [7.6363] _cell_angle_alpha [87.2342] _cell_angle_beta [88.1820] _cell_angle_gamma [86.6632] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tl2CuAgF8] _chemical_formula_sum '[Tl2 Cu1 Ag1 F8]' _cell_volume [181.3974] _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 0.4295 0.4913 0.7524 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0871 0.3531 0.2547 1 F F4 2 0.1499 0.1480 0.7859 1 F F5 2 0.3487 0.7382 0.9970 1 F F6 2 0.4225 0.7301 0.4877 1 ]
agm001591605
Mn2PdSeZr
data_[Zr1Mn2Pd1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8733] _cell_length_b [4.8733] _cell_length_c [4.9886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrMn2PdSe] _chemical_formula_sum '[Zr1 Mn2 Pd1 Se1]' _cell_volume [118.4762] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm002847675
GaIn2Li
data_[Li4In8Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4084] _cell_length_b [4.4084] _cell_length_c [19.3587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiIn2Ga] _chemical_formula_sum '[Li4 In8 Ga4]' _cell_volume [376.2237] _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 In In1 8 0.2419 0.2500 0.6250 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
agm005437325
La4OsPt
data_[La16Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5502] _cell_length_b [8.5502] _cell_length_c [8.5502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La4OsPt] _chemical_formula_sum '[La16 Os4 Pt4]' _cell_volume [625.0644] _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 16 0.1245 0.1245 0.6245 1 Os Os1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
agm003583296
DyLa3Pm7
data_[La6Pm14Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9943] _cell_length_b [11.4246] _cell_length_c [11.5012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La3Pm7Dy] _chemical_formula_sum '[La6 Pm14 Dy2]' _cell_volume [787.6379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2131 0.0000 1 La La1 2 0.0000 0.5000 0.5000 1 Pm Pm2 8 0.0000 0.2964 0.3004 1 Pm Pm3 4 0.0000 0.0000 0.2086 1 Pm Pm4 2 0.0000 0.5000 0.0000 1 Dy Dy5 2 0.0000 0.0000 0.5000 1 ]