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agm003476009
Ag5CaHg2
data_[Ca2Ag10Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4988] _cell_length_b [8.7185] _cell_length_c [11.3042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaAg5Hg2] _chemical_formula_sum '[Ca2 Ag10 Hg4]' _cell_volume [344.8238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.0000 0.2130 0.3738 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Hg Hg3 4 0.0000 0.5000 0.2611 1 ]
agm005204389
GeRhRuTh
data_[Th2Ge2Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5557] _cell_length_b [3.5718] _cell_length_c [9.5031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ThGeRuRh] _chemical_formula_sum '[Th2 Ge2 Ru2 Rh2]' _cell_volume [154.6348] _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 [ Th Th0 2 0.5000 0.0000 0.2291 1 Ge Ge1 2 0.0000 0.0000 0.6019 1 Ru Ru2 2 0.0000 0.0000 0.9006 1 Rh Rh3 2 0.5000 0.0000 0.4962 1 ]
agm001968384
P2PbU
data_[U3P6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0159] _cell_length_b [4.0159] _cell_length_c [25.2082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [UP2Pb] _chemical_formula_sum '[U3 P6 Pb3]' _cell_volume [352.0832] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 3 -0.0000 -0.0000 0.5000 1 P P1 6 0.0000 0.0000 0.1141 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 ]
agm004172628
Cd2TaTl
data_[Ta2Tl2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9366] _cell_length_b [9.4873] _cell_length_c [3.0451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaTlCd2] _chemical_formula_sum '[Ta2 Tl2 Cd4]' _cell_volume [171.5073] _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 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.0000 1 ]
agm002259667
BrCMg
data_[Mg4C4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6781] _cell_length_b [3.7809] _cell_length_c [10.4246] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0716] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MgCBr] _chemical_formula_sum '[Mg4 C4 Br4]' _cell_volume [257.3934] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0959 0.5000 0.8487 1 C C1 4 0.0900 0.0000 0.0339 1 Br Br2 4 0.2149 0.0000 0.6985 1 ]
agm004369228
BeLaSe
data_[La2Be2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4448] _cell_length_b [3.4448] _cell_length_c [10.4519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaBeSe] _chemical_formula_sum '[La2 Be2 Se2]' _cell_volume [124.0306] _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 0.3359 1 Be Be1 2 0.0000 0.0000 0.0378 1 Se Se2 2 0.0000 0.0000 0.6263 1 ]
agm006037941
DyMg15Tl4
data_[Dy1Mg15Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7524] _cell_length_b [4.7524] _cell_length_c [20.9948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyMg15Tl4] _chemical_formula_sum '[Dy1 Mg15 Tl4]' _cell_volume [474.1652] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.1056 1 Mg Mg2 4 0.0000 0.5000 0.3024 1 Mg Mg3 2 0.0000 0.5000 0.5000 1 Mg Mg4 2 0.5000 0.5000 0.2063 1 Mg Mg5 2 0.5000 0.5000 0.4000 1 Mg Mg6 1 0.5000 0.5000 0.0000 1 Tl Tl7 2 0.0000 0.0000 0.2022 1 Tl Tl8 2 0.0000 0.0000 0.4021 1 ]
agm002526578
AgMn3Rh
data_[Mn3Ag1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7884] _cell_length_b [4.7884] _cell_length_c [4.7884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3AgRh] _chemical_formula_sum '[Mn3 Ag1 Rh1]' _cell_volume [109.7925] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
oqmd-2922562
NiSmTl
data_[Sm4Tl4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8783] _cell_length_b [6.8783] _cell_length_c [6.8783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmTlNi] _chemical_formula_sum '[Sm4 Tl4 Ni4]' _cell_volume [325.4205] _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 [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 ]
agm005888317
O5PbY2
data_[Y4Pb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.3219] _cell_length_b [9.7380] _cell_length_c [3.3390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Y2PbO5] _chemical_formula_sum '[Y4 Pb2 O10]' _cell_volume [205.5566] _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 0.0236 0.3310 0.0000 1 Pb Pb1 2 0.0000 0.0000 0.5000 1 O O2 4 0.1647 0.1010 0.0000 1 O O3 4 0.1765 0.8013 0.5000 1 O O4 2 0.0000 0.5000 0.5000 1 ]
agm001380963
AcBiLiRh
data_[Li4Ac4Bi4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1592] _cell_length_b [7.1592] _cell_length_c [7.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAcBiRh] _chemical_formula_sum '[Li4 Ac4 Bi4 Rh4]' _cell_volume [366.9312] _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 Ac Ac1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
agm005890224
HoPd9Pu2
data_[Ho1Pu2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1307] _cell_length_b [4.1307] _cell_length_c [12.4054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoPu2Pd9] _chemical_formula_sum '[Ho1 Pu2 Pd9]' _cell_volume [211.6704] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.3319 1 Pd Pd2 4 0.0000 0.5000 0.1667 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3327 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
agm002271662
Fe2GeSm
data_[Sm4Fe8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4076] _cell_length_b [10.0870] _cell_length_c [6.1096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmFe2Ge] _chemical_formula_sum '[Sm4 Fe8 Ge4]' _cell_volume [271.6269] _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 [ Sm Sm0 4 0.0000 0.0924 0.7500 1 Fe Fe1 8 0.0000 0.3816 0.5627 1 Ge Ge2 4 0.0000 0.2004 0.2500 1 ]
agm001909862
NaPdPtPu
data_[Na4Pu4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8524] _cell_length_b [6.8524] _cell_length_c [6.8524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaPuPdPt] _chemical_formula_sum '[Na4 Pu4 Pd4 Pt4]' _cell_volume [321.7529] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm001202221
Co2GdTm
data_[Gd1Tm1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7063] _cell_length_b [4.7063] _cell_length_c [3.3391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdTmCo2] _chemical_formula_sum '[Gd1 Tm1 Co2]' _cell_volume [73.9596] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Tm Tm1 1 0.5000 0.5000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 ]
agm004825679
DyLa2PmSe4
data_[La2Pm1Dy1Se4] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3131] _cell_length_b [4.1798] _cell_length_c [7.3760] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9673] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2PmDySe4] _chemical_formula_sum '[La2 Pm1 Dy1 Se4]' _cell_volume [213.2185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.5000 1 La La1 1 0.5000 0.0000 0.5000 1 Pm Pm2 1 0.5000 0.5000 0.0000 1 Dy Dy3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2393 0.5000 0.2343 1 Se Se5 2 0.2486 0.0000 0.7618 1 ]
agm003005853
HgO2Y2
data_[Y4Hg2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6043] _cell_length_b [7.6043] _cell_length_c [3.0539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2HgO2] _chemical_formula_sum '[Y4 Hg2 O4]' _cell_volume [176.5939] _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 0.1386 0.3614 0.0000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 O O2 4 0.1152 0.6152 0.5000 1 ]
agm004531396
LiNi4P3Th2
data_[Li1Th2Ni4P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9936] _cell_length_b [3.9936] _cell_length_c [9.4705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiTh2Ni4P3] _chemical_formula_sum '[Li1 Th2 Ni4 P3]' _cell_volume [151.0412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Th Th1 2 0.0000 0.5000 0.7541 1 Ni Ni2 2 0.0000 0.5000 0.3707 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 P P5 2 0.0000 0.5000 0.1298 1 P P6 1 0.0000 0.0000 0.5000 1 ]
agm002994006
Mg2SiSn2
data_[Mg4Si2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4501] _cell_length_b [8.4501] _cell_length_c [3.2936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2SiSn2] _chemical_formula_sum '[Mg4 Si2 Sn4]' _cell_volume [235.1780] _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 4 0.1288 0.6288 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.1718 0.3282 0.0000 1 ]
agm001789731
AsBaSe2Ti
data_[Ba1Ti1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1053] _cell_length_b [5.1053] _cell_length_c [4.9988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaTiAsSe2] _chemical_formula_sum '[Ba1 Ti1 As1 Se2]' _cell_volume [130.2900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
oqmd-2340287
GaTiW2
data_[Ti4Ga4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3144] _cell_length_b [6.3144] _cell_length_c [6.3144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiGaW2] _chemical_formula_sum '[Ti4 Ga4 W8]' _cell_volume [251.7634] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.2500 0.2500 0.7500 1 W W2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
agm002975512
FFe2Re2
data_[Fe4Re4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0926] _cell_length_b [7.0926] _cell_length_c [2.6463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Fe2Re2F] _chemical_formula_sum '[Fe4 Re4 F2]' _cell_volume [133.1228] _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 [ Fe Fe0 4 0.1296 0.3704 0.0000 1 Re Re1 4 0.1610 0.6610 0.5000 1 F F2 2 0.0000 0.0000 0.0000 1 ]
agm004532522
Ga3PdPr2Zn4
data_[Pr2Zn4Ga3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2634] _cell_length_b [4.2634] _cell_length_c [10.6844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Zn4Ga3Pd] _chemical_formula_sum '[Pr2 Zn4 Ga3 Pd1]' _cell_volume [194.2022] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7489 1 Zn Zn1 2 0.0000 0.5000 0.3660 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.0000 1 Ga Ga4 2 0.0000 0.5000 0.1355 1 Ga Ga5 1 0.0000 0.0000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.5000 1 ]
agm003763725
CHf6Si
data_[Hf18Si3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.8004] _cell_length_b [5.8004] _cell_length_c [16.6609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Hf6SiC] _chemical_formula_sum '[Hf18 Si3 C3]' _cell_volume [485.4515] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 18 0.0012 0.6400 0.5903 1 Si Si1 3 -0.0000 0.0000 0.5000 1 C C2 3 0.0000 0.0000 0.0000 1 ]
mp-27115
LiMoO5P
data_[Li8Mo8P8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.1534] _cell_length_b [6.5237] _cell_length_c [10.7876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiMoPO5] _chemical_formula_sum '[Li8 Mo8 P8 O40]' _cell_volume [925.6659] _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 [ Li Li0 4 0.0963 0.0019 0.0310 1 Li Li1 4 0.2459 0.2634 0.7737 1 Mo Mo2 4 0.1308 0.0159 0.5130 1 Mo Mo3 4 0.2369 0.2643 0.2598 1 P P4 4 0.0103 0.8390 0.7691 1 P P5 4 0.1860 0.5205 0.5105 1 O O6 4 0.0009 0.0386 0.3944 1 O O7 4 0.0131 0.9923 0.6575 1 O O8 4 0.0822 0.3055 0.2523 1 O O9 4 0.1077 0.7093 0.7774 1 O O10 4 0.1139 0.7026 0.4999 1 O O11 4 0.1245 0.3259 0.5364 1 O O12 4 0.2184 0.0164 0.3660 1 O O13 4 0.2272 0.9725 0.6376 1 O O14 4 0.2307 0.0418 0.1144 1 O O15 4 0.2488 0.0043 0.8888 1 ]
agm004763921
AgK2O4S
data_[K4Ag2S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.8439] _cell_length_b [6.8439] _cell_length_c [6.8679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [K2AgSO4] _chemical_formula_sum '[K4 Ag2 S2 O8]' _cell_volume [321.6824] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 K K1 2 0.0000 0.5000 0.7500 1 Ag Ag2 2 0.0000 0.5000 0.2500 1 S S3 2 0.0000 0.0000 0.5000 1 O O4 8 0.1049 0.8559 0.6276 1 ]
oqmd-5273285
HgHoNaTe3
data_[Na4Ho4Hg4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.8109] _cell_length_b [4.4013] _cell_length_c [11.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaHoHgTe3] _chemical_formula_sum '[Na4 Ho4 Hg4 Te12]' _cell_volume [777.9475] _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 0.2300 0.7500 0.0775 1 Ho Ho1 4 0.0137 0.7500 0.3434 1 Hg Hg2 4 0.0107 0.2500 0.1022 1 Te Te3 4 0.1112 0.7500 0.5680 1 Te Te4 4 0.1149 0.2500 0.8769 1 Te Te5 4 0.1485 0.2500 0.2633 1 ]
agm006134357
In5LaPm6
data_[La2Pm12In10] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1097] _cell_length_b [9.0226] _cell_length_c [15.3870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaPm6In5] _chemical_formula_sum '[La2 Pm12 In10]' _cell_volume [709.3816] _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 0.0000 1 Pm Pm1 8 0.0000 0.2640 0.1711 1 Pm Pm2 4 0.0000 0.2270 0.5000 1 In In3 4 0.0000 0.0000 0.3235 1 In In4 4 0.0000 0.5000 0.3453 1 In In5 2 0.0000 0.5000 0.0000 1 ]
oqmd-2972044
BeCsNiV
data_[Cs4Be4V4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6255] _cell_length_b [6.6255] _cell_length_c [6.6255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsBeVNi] _chemical_formula_sum '[Cs4 Be4 V4 Ni4]' _cell_volume [290.8436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.2500 0.2500 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
agm001392022
DyPdSmTl
data_[Sm4Dy4Tl4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3964] _cell_length_b [7.3964] _cell_length_c [7.3964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmDyTlPd] _chemical_formula_sum '[Sm4 Dy4 Tl4 Pd4]' _cell_volume [404.6300] _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 [ Sm Sm0 4 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
agm002464690
CuPd3Se
data_[Cu1Pd3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6000] _cell_length_b [4.6000] _cell_length_c [4.6000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuPd3Se] _chemical_formula_sum '[Cu1 Pd3 Se1]' _cell_volume [97.3329] _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 [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Pd Pd1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
agm003795788
LaLiTc2
data_[Li2La2Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1521] _cell_length_b [4.7439] _cell_length_c [9.4936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiLaTc2] _chemical_formula_sum '[Li2 La2 Tc4]' _cell_volume [141.9607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 Tc Tc2 4 0.0000 0.0000 0.2661 1 ]
agm005408446
Mg2SeZn2
data_[Mg4Zn4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3556] _cell_length_b [7.6408] _cell_length_c [8.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2Zn2Se] _chemical_formula_sum '[Mg4 Zn4 Se2]' _cell_volume [212.6287] _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 4 0.0000 0.2188 0.5000 1 Zn Zn1 4 0.0000 0.5000 0.2118 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
agm004409204
AgBaZr2
data_[Ba2Zr4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3869] _cell_length_b [5.6592] _cell_length_c [11.0543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BaZr2Ag] _chemical_formula_sum '[Ba2 Zr4 Ag2]' _cell_volume [211.8776] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2361 1 Zr Zr1 2 0.0000 0.0000 0.0253 1 Zr Zr2 2 0.0000 0.5000 0.7612 1 Ag Ag3 2 0.0000 0.0000 0.4775 1 ]
agm005068296
BeCl5CsPb
data_[Cs4Be4Pb4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3136] _cell_length_b [12.4094] _cell_length_c [10.1904] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4854] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CsBePbCl5] _chemical_formula_sum '[Cs4 Be4 Pb4 Cl20]' _cell_volume [1063.1640] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3553 0.2500 1 Be Be1 4 0.0000 0.3076 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.1008 0.2153 0.6441 1 Cl Cl4 8 0.1690 0.4039 0.9052 1 Cl Cl5 4 0.0000 0.0897 0.2500 1 ]
agm004312159
SiTl2W
data_[Tl2Si1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8105] _cell_length_b [3.8105] _cell_length_c [5.5663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2SiW] _chemical_formula_sum '[Tl2 Si1 W1]' _cell_volume [80.8219] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.2496 1 Si Si1 1 0.5000 0.5000 0.5000 1 W W2 1 0.5000 0.5000 0.0000 1 ]
agm005993071
Co8NpTm3
data_[Tm9Np3Co24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Np 1.3600 1.7500 1.0000 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0125] _cell_length_b [5.0125] _cell_length_c [24.5037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tm3NpCo8] _chemical_formula_sum '[Tm9 Np3 Co24]' _cell_volume [533.1741] _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 3 0.0000 0.0000 0.0000 1 Tm Tm1 3 0.0000 0.0000 0.3747 1 Tm Tm2 3 0.0000 0.0000 0.4999 1 Np Np3 3 0.0000 0.0000 0.8749 1 Co Co4 9 0.0011 0.5006 0.4381 1 Co Co5 9 0.1668 0.3336 0.2702 1 Co Co6 3 0.0000 0.0000 0.1877 1 Co Co7 3 0.0000 0.0000 0.6876 1 ]
agm001322294
AcHgTmY
data_[Ac4Y4Tm4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8592] _cell_length_b [7.8592] _cell_length_c [7.8592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcYTmHg] _chemical_formula_sum '[Ac4 Y4 Tm4 Hg4]' _cell_volume [485.4481] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
mp-1025493
ClHoO2
data_[Ho2Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2394] _cell_length_b [3.5656] _cell_length_c [6.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HoClO2] _chemical_formula_sum '[Ho2 Cl2 O4]' _cell_volume [132.8376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.1898 0.2500 0.3408 1 Cl Cl1 2 0.2412 0.7500 0.0271 1 O O2 2 0.0521 0.2500 0.6277 1 O O3 2 0.4211 0.7500 0.5598 1 ]
oqmd-3177457
AsLaNbO
data_[La2Nb2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9790] _cell_length_b [3.9790] _cell_length_c [8.8694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaNbAsO] _chemical_formula_sum '[La2 Nb2 As2 O2]' _cell_volume [140.4249] _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 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.8825 1 As As2 2 0.0000 0.5000 0.2404 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004096934
AuCr2Mn
data_[Mn1Cr2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9825] _cell_length_b [2.9825] _cell_length_c [6.4606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnCr2Au] _chemical_formula_sum '[Mn1 Cr2 Au1]' _cell_volume [57.4678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.4694 1 Cr Cr1 1 0.0000 0.0000 0.0378 1 Cr Cr2 1 0.5000 0.5000 0.2453 1 Au Au3 1 0.5000 0.5000 0.7475 1 ]
agm002832292
GaSb2Te
data_[Ga4Sb8Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3796] _cell_length_b [7.3796] _cell_length_c [9.5125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaSb2Te] _chemical_formula_sum '[Ga4 Sb8 Te4]' _cell_volume [518.0363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.2134 0.2500 0.6250 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm003387999
Pd2RbSn2
data_[Rb4Sn8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.9002] _cell_length_b [7.7865] _cell_length_c [8.5594] _cell_angle_alpha [90.0000] _cell_angle_beta [131.7611] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Rb(SnPd)2] _chemical_formula_sum '[Rb4 Sn8 Pd8]' _cell_volume [591.6157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0958 0.7500 1 Sn Sn1 8 0.1235 0.4093 0.2102 1 Pd Pd2 8 0.1764 0.3403 0.5594 1 ]
agm005838946
BiGePu3
data_[Pu6Ge2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.4498] _cell_length_b [7.4498] _cell_length_c [5.7822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Pu3GeBi] _chemical_formula_sum '[Pu6 Ge2 Bi2]' _cell_volume [277.9126] _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 6 0.1926 0.3853 0.7500 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.3333 0.6667 0.2500 1 ]
agm2000045844
O2V
data_[V1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2266] _cell_length_b [3.2266] _cell_length_c [17.2138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [VO2] _chemical_formula_sum '[V1 O2]' _cell_volume [155.2071] _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 0.5194 1 O O1 1 0.0000 0.0000 0.4260 1 O O2 1 0.6667 0.3333 0.5546 1 ]
agm001710873
CuI2RuSb
data_[Cu1Sb1Ru1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3332] _cell_length_b [5.3332] _cell_length_c [5.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuSbRuI2] _chemical_formula_sum '[Cu1 Sb1 Ru1 I2]' _cell_volume [144.0483] _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 [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm004176188
FeSbSi2
data_[Fe1Si2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.0034] _cell_length_b [4.0069] _cell_length_c [4.4958] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [FeSi2Sb] _chemical_formula_sum '[Fe1 Si2 Sb1]' _cell_volume [68.9413] _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 [ Fe Fe0 1 0.5000 0.5000 0.0000 1 Si Si1 2 0.3957 0.0000 0.2238 1 Sb Sb2 1 0.0000 0.5000 0.5000 1 ]
oqmd-5989132
RhS3TlZr
data_[Zr2Tl2Rh2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.0273] _cell_length_b [3.7060] _cell_length_c [9.9736] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6718] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrTlRhS3] _chemical_formula_sum '[Zr2 Tl2 Rh2 S6]' _cell_volume [275.7327] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.1918 0.7500 0.6610 1 Tl Tl1 2 0.2345 0.2500 0.2123 1 Rh Rh2 2 0.4098 0.2500 0.9016 1 S S3 2 0.0567 0.7500 0.3749 1 S S4 2 0.2526 0.7500 0.9307 1 S S5 2 0.4107 0.2500 0.6585 1 ]
agm002755373
BO2Re
data_[Re3B3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5715] _cell_length_b [2.5715] _cell_length_c [17.8224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReBO2] _chemical_formula_sum '[Re3 B3 O6]' _cell_volume [102.0608] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 0.0000 0.0000 0.0000 1 B B1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.1178 1 ]
agm002012731
Ce2FeZr
data_[Ce6Zr3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0906] _cell_length_b [3.0906] _cell_length_c [31.4896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2ZrFe] _chemical_formula_sum '[Ce6 Zr3 Fe3]' _cell_volume [260.4861] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.0969 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Fe Fe2 3 -0.0000 -0.0000 0.5000 1 ]
agm004462597
MgN
data_[Mg8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [6.5597] _cell_length_b [6.5597] _cell_length_c [6.5597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [MgN] _chemical_formula_sum '[Mg8 N8]' _cell_volume [282.2674] _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 [ Mg Mg0 8 0.1603 0.1603 0.8397 1 N N1 8 0.1617 0.1617 0.1617 1 ]
agm005820930
AgCd6Pt
data_[Cd12Ag2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4232] _cell_length_b [4.4232] _cell_length_c [16.5623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd6AgPt] _chemical_formula_sum '[Cd12 Ag2 Pt2]' _cell_volume [324.0319] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.0000 0.5000 0.1138 1 Cd Cd1 4 0.0000 0.0000 0.2513 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
agm003911895
CuIrRh2
data_[Cu2Ir2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1261] _cell_length_b [2.7009] _cell_length_c [10.0532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CuIrRh2] _chemical_formula_sum '[Cu2 Ir2 Rh4]' _cell_volume [112.0342] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.3079 1 Ir Ir1 2 0.5000 0.0000 0.4490 1 Rh Rh2 2 0.0000 0.0000 0.0548 1 Rh Rh3 2 0.5000 0.0000 0.7078 1 ]
oqmd-1990750
NiTe3
data_[Ni4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2144] _cell_length_b [7.2144] _cell_length_c [7.2144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NiTe3] _chemical_formula_sum '[Ni4 Te12]' _cell_volume [375.4951] _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 [ Ni Ni0 4 0.0000 0.0000 0.0000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
agm004889066
LaNaO8W2
data_[Na2La2W4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.6481] _cell_length_b [7.6481] _cell_length_c [6.8527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NaLa(WO4)2] _chemical_formula_sum '[Na2 La2 W4 O16]' _cell_volume [400.8434] _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 [ Na Na0 2 0.0000 0.0000 0.0000 1 La La1 2 0.0000 0.5000 0.7500 1 W W2 2 0.0000 0.0000 0.5000 1 W W3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1913 0.6562 1 O O5 8 0.0000 0.3170 0.0803 1 ]
oqmd-6560764
Eu2Hg2PbSn
data_[Eu2Sn1Hg2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.9775] _cell_length_b [4.9775] _cell_length_c [7.8897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Eu2SnHg2Pb] _chemical_formula_sum '[Eu2 Sn1 Hg2 Pb1]' _cell_volume [169.2852] _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 [ Eu Eu0 1 0.3333 0.6667 0.2483 1 Eu Eu1 1 0.3333 0.6667 0.7519 1 Sn Sn2 1 0.6667 0.3333 0.0379 1 Hg Hg3 1 0.0000 0.0000 0.9456 1 Hg Hg4 1 0.6667 0.3333 0.4366 1 Pb Pb5 1 0.0000 0.0000 0.5396 1 ]
oqmd-3026073
Al2PdRu
data_[Al8Pd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0510] _cell_length_b [6.0510] _cell_length_c [6.0510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Al2PdRu] _chemical_formula_sum '[Al8 Pd4 Ru4]' _cell_volume [221.5528] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.2500 0.2500 0.2500 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
agm002996358
Fe2Mn2Pd
data_[Mn4Fe4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7895] _cell_length_b [6.7895] _cell_length_c [2.5370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2Fe2Pd] _chemical_formula_sum '[Mn4 Fe4 Pd2]' _cell_volume [116.9464] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1213 0.3787 0.0000 1 Fe Fe1 4 0.1681 0.6681 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
agm006073299
Cd8Pd4Y
data_[Y2Cd16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.5659] _cell_length_b [9.5659] _cell_length_c [5.7282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(Cd2Pd)4] _chemical_formula_sum '[Y2 Cd16 Pd8]' _cell_volume [524.1730] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.0000 0.2178 0.5000 1 Cd Cd2 8 0.0000 0.3372 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 ]
oqmd-6649396
HgIrTi6
data_[Ti6Hg1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [5.0758] _cell_length_b [5.0758] _cell_length_c [5.0758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Ti6HgIr] _chemical_formula_sum '[Ti6 Hg1 Ir1]' _cell_volume [130.7726] _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 6 0.0000 0.5000 0.2599 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
agm005681509
Ac2Er12Ho5
data_[Ac4Ho10Er24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3000] _cell_length_b [9.2488] _cell_length_c [8.6547] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Ho5Er12] _chemical_formula_sum '[Ac4 Ho10 Er24]' _cell_volume [1270.7804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.1968 0.0000 1 Ho Ho1 4 0.1416 0.5000 0.1402 1 Ho Ho2 4 0.2185 0.0000 0.5171 1 Ho Ho3 2 0.0000 0.0000 0.5000 1 Er Er4 8 0.1025 0.3120 0.4505 1 Er Er5 8 0.2419 0.1857 0.1876 1 Er Er6 4 0.0660 0.5000 0.7687 1 Er Er7 4 0.1482 0.0000 0.8297 1 ]
agm004622772
Bi6Dy2TbTh3
data_[Tb2Dy4Th6Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7823] _cell_length_b [4.5474] _cell_length_c [9.0555] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0424] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbDy2(ThBi2)3] _chemical_formula_sum '[Tb2 Dy4 Th6 Bi12]' _cell_volume [793.5918] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Dy Dy1 4 0.1666 0.0000 0.3331 1 Th Th2 4 0.1664 0.0000 0.8331 1 Th Th3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0023 0.0000 0.2454 1 Bi Bi5 4 0.1650 0.5000 0.0888 1 Bi Bi6 4 0.1689 0.5000 0.5778 1 ]
agm001331832
CdNdPuTm
data_[Nd4Tm4Pu4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6954] _cell_length_b [7.6954] _cell_length_c [7.6954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdTmPuCd] _chemical_formula_sum '[Nd4 Tm4 Pu4 Cd4]' _cell_volume [455.7149] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Pu Pu2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
agm001535862
HfO2RbSb
data_[Rb1Hf1Sb1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2584] _cell_length_b [4.2584] _cell_length_c [7.3127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbHfSbO2] _chemical_formula_sum '[Rb1 Hf1 Sb1 O2]' _cell_volume [132.6064] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm006103185
NiPt3Sm4
data_[Sm4Ni1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8646] _cell_length_b [4.4862] _cell_length_c [10.6776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sm4NiPt3] _chemical_formula_sum '[Sm4 Ni1 Pt3]' _cell_volume [185.1219] _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 [ Sm Sm0 1 0.0000 0.0000 0.1367 1 Sm Sm1 1 0.0000 0.5000 0.8650 1 Sm Sm2 1 0.5000 0.0000 0.6392 1 Sm Sm3 1 0.5000 0.5000 0.3583 1 Ni Ni4 1 0.5000 0.5000 0.0783 1 Pt Pt5 1 0.0000 0.0000 0.4112 1 Pt Pt6 1 0.0000 0.5000 0.5885 1 Pt Pt7 1 0.5000 0.0000 0.9229 1 ]
agm002398789
Al3SnTa
data_[Ta1Al3Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0150] _cell_length_b [5.0150] _cell_length_c [5.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaAl3Sn] _chemical_formula_sum '[Ta1 Al3 Sn1]' _cell_volume [126.1265] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Al Al1 3 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 ]
agm004979086
AgCdI6Li2
data_[Li8Cd4Ag4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.8105] _cell_length_b [18.5953] _cell_length_c [6.6398] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9063] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2CdAgI6] _chemical_formula_sum '[Li8 Cd4 Ag4 I24]' _cell_volume [1811.1391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2115 0.3957 0.2872 1 Cd Cd1 4 0.0000 0.1854 0.2500 1 Ag Ag2 4 0.0000 0.1941 0.7500 1 I I3 8 0.1027 0.0931 0.5962 1 I I4 8 0.1290 0.2624 0.1272 1 I I5 8 0.1375 0.4980 0.4776 1 ]
agm003384108
Tb3Tm8Y4
data_[Tb6Y8Tm16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2545] _cell_length_b [12.7724] _cell_length_c [6.6772] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2132] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3(YTm2)4] _chemical_formula_sum '[Tb6 Y8 Tm16]' _cell_volume [976.8379] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Y Y2 4 0.2500 0.2500 0.0000 1 Y Y3 2 0.0000 0.0000 0.0000 1 Y Y4 2 0.0000 0.0000 0.5000 1 Tm Tm5 4 0.0000 0.2539 0.5000 1 Tm Tm6 4 0.0000 0.3617 0.0000 1 Tm Tm7 4 0.2310 0.5000 0.4689 1 Tm Tm8 4 0.2314 0.5000 0.9906 1 ]
oqmd-9061548
C3Cr2Mn4Tl3
data_[Mn16Tl12Cr8C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2601] _cell_length_b [5.3556] _cell_length_c [13.5316] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mn4Tl3Cr2C3] _chemical_formula_sum '[Mn16 Tl12 Cr8 C12]' _cell_volume [653.2318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.1071 0.9191 0.0730 1 Mn Mn1 8 0.2242 0.0851 0.9270 1 Tl Tl2 8 0.1672 0.4194 0.7509 1 Tl Tl3 4 0.0000 0.0798 0.2500 1 Cr Cr4 8 0.0611 0.4146 0.4286 1 C C5 8 0.0826 0.2531 1.0000 1 C C6 4 0.2500 0.2500 0.5000 1 ]
agm004209867
La2MoTl
data_[La6Tl3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5862] _cell_length_b [3.5862] _cell_length_c [29.5482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [La2TlMo] _chemical_formula_sum '[La6 Tl3 Mo3]' _cell_volume [329.0990] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.7666 1 La La1 3 0.0000 0.0000 0.9954 1 Tl Tl2 3 0.0000 0.0000 0.2366 1 Mo Mo3 3 0.0000 0.0000 0.5013 1 ]
agm002092581
CLiO
data_[Li4C4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.7122] _cell_length_b [8.0038] _cell_length_c [5.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LiCO] _chemical_formula_sum '[Li4 C4 O4]' _cell_volume [110.4438] _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 0.1756 0.8885 1 C C1 2 0.5000 0.0000 0.1589 1 C C2 2 0.5000 0.0000 0.4387 1 O O3 4 0.5000 0.1423 0.5669 1 ]
agm003835098
Sc2TlZr
data_[Zr1Sc2Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1945] _cell_length_b [5.1945] _cell_length_c [3.4356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrSc2Tl] _chemical_formula_sum '[Zr1 Sc2 Tl1]' _cell_volume [92.7037] _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 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 ]
agm005634507
Au9Pr3Zn2
data_[Pr6Zn4Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4451] _cell_length_b [10.3458] _cell_length_c [13.1607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3Zn2Au9] _chemical_formula_sum '[Pr6 Zn4 Au18]' _cell_volume [605.2396] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.3006 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.0000 0.1954 0.5000 1 Au Au3 8 0.0000 0.2899 0.1303 1 Au Au4 8 0.0000 0.3682 0.3456 1 Au Au5 2 0.0000 0.5000 0.0000 1 ]
agm004514013
As3Ni4Pm2Ti
data_[Pm2Ti1Ni4As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0528] _cell_length_b [4.0528] _cell_length_c [10.1221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2TiNi4As3] _chemical_formula_sum '[Pm2 Ti1 Ni4 As3]' _cell_volume [166.2538] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7644 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.3658 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 As As5 2 0.0000 0.5000 0.1311 1 As As6 1 0.0000 0.0000 0.5000 1 ]
agm005925139
Pd8PtTl2
data_[Tl4Pd16Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0038] _cell_length_b [8.1669] _cell_length_c [11.7093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tl2Pd8Pt] _chemical_formula_sum '[Tl4 Pd16 Pt2]' _cell_volume [382.8752] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.1532 1 Pd Pd1 8 0.0000 0.2518 0.3362 1 Pd Pd2 4 0.0000 0.0000 0.1684 1 Pd Pd3 4 0.0000 0.2401 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
agm005673285
Ba3Pt2Sn
data_[Ba12Sn4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6689] _cell_length_b [9.3894] _cell_length_c [11.8212] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7582] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba3SnPt2] _chemical_formula_sum '[Ba12 Sn4 Pt8]' _cell_volume [835.3104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2125 0.7471 0.1341 1 Ba Ba1 4 0.2514 0.0321 0.9027 1 Ba Ba2 4 0.2520 0.0324 0.3991 1 Sn Sn3 4 0.3061 0.2475 0.6691 1 Pt Pt4 4 0.0058 0.7490 0.8159 1 Pt Pt5 4 0.4973 0.0005 0.2473 1 ]
agm004632612
Ac2PrSm6Y3
data_[Ac4Pr2Sm12Y6] 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 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3980] _cell_length_b [11.0874] _cell_length_c [12.1713] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1179] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Pr(Sm2Y)3] _chemical_formula_sum '[Ac4 Pr2 Sm12 Y6]' _cell_volume [849.9737] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3333 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Sm Sm2 8 0.2477 0.3342 0.7420 1 Sm Sm3 4 0.2452 0.0000 0.7422 1 Y Y4 4 0.0000 0.1664 0.5000 1 Y Y5 2 0.0000 0.5000 0.5000 1 ]
agm005975419
BeHf2Si2
data_[Hf8Be4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7076] _cell_length_b [3.7079] _cell_length_c [9.6953] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2BeSi2] _chemical_formula_sum '[Hf8 Be4 Si8]' _cell_volume [309.2878] _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 0.1013 0.0000 0.9032 1 Hf Hf1 4 0.1971 0.5000 0.6500 1 Be Be2 4 0.0705 0.5000 0.3114 1 Si Si3 4 0.0469 0.0000 0.4100 1 Si Si4 4 0.1288 0.5000 0.1189 1 ]
oqmd-6158214
PdTmYb
data_[Yb4Tm4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4539] _cell_length_b [4.3641] _cell_length_c [9.1598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbTmPd] _chemical_formula_sum '[Yb4 Tm4 Pd4]' _cell_volume [297.9696] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.1433 0.2500 0.0714 1 Tm Tm1 4 0.0183 0.2500 0.6616 1 Pd Pd2 4 0.2278 0.2500 0.3887 1 ]
agm004997370
La2PrTbTh
data_[La4Tb2Pr2Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.4650] _cell_length_b [8.5353] _cell_length_c [6.6370] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3050] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [La2TbPrTh] _chemical_formula_sum '[La4 Tb2 Pr2 Th2]' _cell_volume [357.8186] _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 0.2820 0.3262 0.8318 1 Tb Tb1 2 0.0000 0.3390 0.2500 1 Pr Pr2 2 0.5000 0.1048 0.2500 1 Th Th3 2 0.0000 0.0000 0.0000 1 ]
agm003728557
BrCoPr3
data_[Pr6Co2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8112] _cell_length_b [9.7675] _cell_length_c [8.2817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Pr3CoBr] _chemical_formula_sum '[Pr6 Co2 Br2]' _cell_volume [308.2928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1726 0.1653 1 Pr Pr1 2 0.0000 0.0000 0.7621 1 Co Co2 2 0.0000 0.5000 0.0077 1 Br Br3 2 0.0000 0.5000 0.5587 1 ]
agm005672868
AuCsO
data_[Cs4Au4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8341] _cell_length_b [10.9474] _cell_length_c [6.1444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsAuO] _chemical_formula_sum '[Cs4 Au4 O4]' _cell_volume [392.4323] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3098 0.2500 1 Au Au1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.1234 0.7500 1 ]
agm004626524
Ac6BrPt2Te3
data_[Ac12Te6Pt4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8931] _cell_length_b [13.6389] _cell_length_c [8.3660] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0458] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Te3Pt2Br] _chemical_formula_sum '[Ac12 Te6 Pt4 Br2]' _cell_volume [856.3170] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2432 0.3192 0.7767 1 Ac Ac1 4 0.2119 0.5000 0.2182 1 Te Te2 4 0.0000 0.1555 0.5000 1 Te Te3 2 0.0000 0.5000 0.5000 1 Pt Pt4 4 0.0000 0.3313 0.0000 1 Br Br5 2 0.0000 0.0000 0.0000 1 ]
oqmd-1967981
Er2O7Tc2
data_[Er16Tc16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.1782] _cell_length_b [10.1782] _cell_length_c [10.1782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Er2Tc2O7] _chemical_formula_sum '[Er16 Tc16 O56]' _cell_volume [1054.4165] _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 [ Er Er0 16 0.1250 0.1250 0.6250 1 Tc Tc1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2157 1 O O3 8 0.0000 0.0000 0.5000 1 ]
oqmd-9427058
O3PtRb
data_[Rb2Pt2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9135] _cell_length_b [5.9135] _cell_length_c [5.4944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [RbPtO3] _chemical_formula_sum '[Rb2 Pt2 O6]' _cell_volume [166.3971] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 O O2 6 0.1434 0.2868 0.7500 1 ]
agm001425726
LiPtScZn2
data_[Li1Sc1Zn2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9056] _cell_length_b [4.9056] _cell_length_c [4.9267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiScZn2Pt] _chemical_formula_sum '[Li1 Sc1 Zn2 Pt1]' _cell_volume [118.5598] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm001550574
Ca2ClMnN
data_[Ca2Mn1N1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3121] _cell_length_b [5.3121] _cell_length_c [4.1383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2MnNCl] _chemical_formula_sum '[Ca2 Mn1 N1 Cl1]' _cell_volume [116.7795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
agm001003912
SbSiTi
data_[Ti4Si4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.4598] _cell_length_b [6.4598] _cell_length_c [6.4598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [TiSiSb] _chemical_formula_sum '[Ti4 Si4 Sb4]' _cell_volume [269.5601] _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 0.0176 0.0176 0.0176 1 Si Si1 4 0.1704 0.8296 0.3296 1 Sb Sb2 4 0.0683 0.5683 0.9317 1 ]
agm002258687
CMg2Sc2Si2
data_[Mg4Sc4Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4914] _cell_length_b [3.3983] _cell_length_c [6.9996] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg2Sc2Si2C] _chemical_formula_sum '[Mg4 Sc4 Si4 C2]' _cell_volume [253.2410] _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 4 0.1965 0.0000 0.2760 1 Sc Sc1 4 0.0321 0.5000 0.8112 1 Si Si2 4 0.1122 0.0000 0.5865 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm005665382
Pr2Sm5Tm6
data_[Pr4Sm10Tm12] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.7019] _cell_length_b [20.4061] _cell_length_c [3.5792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Pr2Sm5Tm6] _chemical_formula_sum '[Pr4 Sm10 Tm12]' _cell_volume [854.6740] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1709 0.7808 0.0000 1 Sm Sm1 4 0.0891 0.2196 0.5000 1 Sm Sm2 4 0.2010 0.9475 0.5000 1 Sm Sm3 2 0.0000 0.5000 0.5000 1 Tm Tm4 4 0.0612 0.0760 0.0000 1 Tm Tm5 4 0.0744 0.3639 0.0000 1 Tm Tm6 4 0.1820 0.6260 0.5000 1 ]
agm002639539
AsBP2
data_[B4As4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0542] _cell_length_b [6.0542] _cell_length_c [6.0542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BAsP2] _chemical_formula_sum '[B4 As4 P8]' _cell_volume [221.9070] _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 [ B B0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2500 0.2500 0.2500 1 ]
agm001173445
CoNi4Pd
data_[Co4Ni16Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6070] _cell_length_b [6.6070] _cell_length_c [6.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoNi4Pd] _chemical_formula_sum '[Co4 Ni16 Pd4]' _cell_volume [288.4083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 Ni Ni1 16 0.1252 0.1252 0.6252 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
agm006097248
IrLa5S4
data_[La10Ir2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1837] _cell_length_b [4.1837] _cell_length_c [29.4532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La5IrS4] _chemical_formula_sum '[La10 Ir2 S8]' _cell_volume [515.5316] _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 0.0000 0.0977 1 La La1 4 0.0000 0.0000 0.2979 1 La La2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 S S4 4 0.0000 0.0000 0.1980 1 S S5 4 0.0000 0.0000 0.3982 1 ]
agm003396518
AcMg2Pt2
data_[Ac2Mg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2039] _cell_length_b [4.2039] _cell_length_c [12.6172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(MgPt)2] _chemical_formula_sum '[Ac2 Mg4 Pt4]' _cell_volume [222.9786] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3880 1 ]
agm001409307
AcAlCeLa
data_[Ac4La4Ce4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9585] _cell_length_b [7.9585] _cell_length_c [7.9585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLaCeAl] _chemical_formula_sum '[Ac4 La4 Ce4 Al4]' _cell_volume [504.0809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Ac Ac1 4 0.2500 0.2500 0.7500 1 Ce Ce2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.2500 0.2500 0.2500 1 ]
agm003765191
CdLa6Rh
data_[La12Cd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3353] _cell_length_b [10.3924] _cell_length_c [6.6139] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2325] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6CdRh] _chemical_formula_sum '[La12 Cd2 Rh2]' _cell_volume [550.0790] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1080 0.3017 0.7936 1 La La1 4 0.2058 0.0000 0.6108 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 ]
agm004692304
CeLa3Pr3Se8
data_[La9Ce3Pr9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5269] _cell_length_b [8.5269] _cell_length_c [21.1071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La3CePr3Se8] _chemical_formula_sum '[La9 Ce3 Pr9 Se24]' _cell_volume [1329.0457] _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 Ce Ce1 3 -0.0000 -0.0000 0.0000 1 Pr Pr2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0006 0.5003 0.7493 1 Se Se4 6 0.0000 0.0000 0.2505 1 ]
agm002264058
CoPbPr
data_[Pr4Co4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8196] _cell_length_b [4.8286] _cell_length_c [7.2917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrCoPb] _chemical_formula_sum '[Pr4 Co4 Pb4]' _cell_volume [275.3204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0344 0.7500 0.8079 1 Co Co1 4 0.1465 0.2500 0.5567 1 Pb Pb2 4 0.1948 0.7500 0.3849 1 ]
mp-2240439
La2MgO6VZn
data_[La6Mg3V3Zn3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.6921] _cell_length_b [5.6921] _cell_length_c [16.8579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [La2MgVZnO6] _chemical_formula_sum '[La6 Mg3 V3 Zn3 O18]' _cell_volume [473.0115] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.2118 1 La La1 3 0.0000 0.0000 0.6736 1 Mg Mg2 3 0.0000 0.0000 0.8609 1 V V3 3 0.0000 0.0000 0.0277 1 Zn Zn4 3 0.0000 0.0000 0.4439 1 O O5 9 0.0027 0.2834 0.9422 1 O O6 9 0.0036 0.6544 0.4436 1 ]
agm005002289
GaLa2NZn
data_[La4Zn2Ga2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9668] _cell_length_b [3.9889] _cell_length_c [8.5442] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9856] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La2ZnGaN] _chemical_formula_sum '[La4 Zn2 Ga2 N2]' _cell_volume [225.8385] _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 0.1889 0.7500 0.3821 1 La La1 2 0.2038 0.7500 0.9614 1 Zn Zn2 2 0.4608 0.2500 0.2492 1 Ga Ga3 2 0.3118 0.2500 0.6985 1 N N4 2 0.1545 0.2500 0.1693 1 ]