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agm003355347
S8Tb3Tm2
data_[Tb6Tm4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6312] _cell_length_b [7.8911] _cell_length_c [6.6854] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3(TmS4)2] _chemical_formula_sum '[Tb6 Tm4 S16]' _cell_volume [674.5013] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2632 0.0000 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.2385 0.5000 0.6573 1 S S3 8 0.1265 0.2350 0.4161 1 S S4 4 0.1184 0.5000 0.8986 1 S S5 4 0.1191 0.0000 0.9322 1 ]
agm004248417
Fe2OsRh
data_[Fe4Os2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8679] _cell_length_b [4.2775] _cell_length_c [8.5327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Fe2OsRh] _chemical_formula_sum '[Fe4 Os2 Rh2]' _cell_volume [104.6728] _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 2 0.0000 0.0000 0.0145 1 Fe Fe1 2 0.0000 0.5000 0.7392 1 Os Os2 2 0.0000 0.0000 0.4867 1 Rh Rh3 2 0.0000 0.5000 0.2596 1 ]
agm003522513
Ba8InN2
data_[Ba16In2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2076] _cell_length_b [9.5964] _cell_length_c [7.6203] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8179] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba8InN2] _chemical_formula_sum '[Ba16 In2 N4]' _cell_volume [1249.4464] _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 8 0.1076 0.2093 0.7321 1 Ba Ba1 4 0.1755 0.0000 0.2945 1 Ba Ba2 4 0.1812 0.5000 0.2368 1 In In3 2 0.0000 0.0000 0.0000 1 N N4 4 0.1806 0.0000 0.6312 1 ]
agm004905633
Ce2CsO8Os
data_[Cs1Ce2Os1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4272] _cell_length_b [6.0748] _cell_length_c [7.0751] _cell_angle_alpha [72.1996] _cell_angle_beta [87.0771] _cell_angle_gamma [86.0937] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsCe2OsO8] _chemical_formula_sum '[Cs1 Ce2 Os1 O8]' _cell_volume [221.4676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.5000 0.5000 1 Ce Ce1 2 0.4800 0.0623 0.2480 1 Os Os2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0814 0.9886 0.2665 1 O O4 2 0.1944 0.7389 0.0126 1 O O5 2 0.2997 0.1716 0.9082 1 O O6 2 0.4866 0.2198 0.4692 1 ]
agm003141260
Br3CsSc
data_[Cs2Sc2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [9.2091] _cell_length_b [4.3112] _cell_length_c [10.1873] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4331] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CsScBr3] _chemical_formula_sum '[Cs2 Sc2 Br6]' _cell_volume [365.2599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.2909 0.0000 0.8176 1 Cs Cs1 1 0.6662 0.0000 0.3370 1 Sc Sc2 1 0.1752 0.5000 0.3503 1 Sc Sc3 1 0.9369 0.5000 0.0282 1 Br Br4 1 0.0251 0.5000 0.5291 1 Br Br5 1 0.2727 0.5000 0.1288 1 Br Br6 1 0.3831 0.0000 0.4948 1 Br Br7 1 0.6345 0.5000 0.0107 1 Br Br8 1 0.9003 0.0000 0.8411 1 Br Br9 1 0.9786 0.0000 0.2170 1 ]
agm001155241
DyHo2Os
data_[Dy1Ho2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3845] _cell_length_b [3.3845] _cell_length_c [9.1902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyHo2Os] _chemical_formula_sum '[Dy1 Ho2 Os1]' _cell_volume [105.2699] _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 0.5000 0.5000 0.5000 1 Ho Ho1 2 0.0000 0.0000 0.1801 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]
agm001155962
NdTcZr2
data_[Nd1Zr2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3477] _cell_length_b [3.3477] _cell_length_c [8.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdZr2Tc] _chemical_formula_sum '[Nd1 Zr2 Tc1]' _cell_volume [92.9245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.1875 1 Tc Tc2 1 0.5000 0.5000 0.0000 1 ]
agm003560287
Sm3SrTe4
data_[Sr2Sm6Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.0843] _cell_length_b [12.7298] _cell_length_c [4.4714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrSm3Te4] _chemical_formula_sum '[Sr2 Sm6 Te8]' _cell_volume [517.0717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.2500 0.2500 0.0000 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Te Te3 4 0.0000 0.2531 0.5000 1 Te Te4 4 0.2429 0.5000 0.0000 1 ]
agm005617064
Ag5Ga3La2
data_[La8Ga12Ag20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.2507] _cell_length_b [12.4563] _cell_length_c [6.2681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [La2Ga3Ag5] _chemical_formula_sum '[La8 Ga12 Ag20]' _cell_volume [878.4334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2391 0.3711 0.0000 1 Ga Ga1 8 0.1272 0.3720 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.2500 1 Ag Ag3 8 0.0000 0.2448 0.2500 1 Ag Ag4 8 0.1457 0.1106 0.0000 1 Ag Ag5 4 0.0000 0.5000 0.2500 1 ]
mp-1213970
CaO3Os
data_[Ca4Os4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6388] _cell_length_b [7.7599] _cell_length_c [5.3893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaOsO3] _chemical_formula_sum '[Ca4 Os4 O12]' _cell_volume [235.8143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0610 0.7500 0.5163 1 Os Os1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1990 0.0512 0.3061 1 O O3 4 0.0324 0.2500 0.8973 1 ]
agm001144158
As2PmPu
data_[Pm1Pu1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5919] _cell_length_b [3.5919] _cell_length_c [7.2438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmPuAs2] _chemical_formula_sum '[Pm1 Pu1 As2]' _cell_volume [93.4565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.5000 0.5000 0.5000 1 Pu Pu1 1 0.5000 0.5000 0.0000 1 As As2 2 0.0000 0.0000 0.2436 1 ]
oqmd-4778650
LaNOYb
data_[La4Yb4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Yb 1.1000 1.7500 1.0840 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [6.6209] _cell_length_b [8.2086] _cell_length_c [5.5536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [LaYbNO] _chemical_formula_sum '[La4 Yb4 N4 O4]' _cell_volume [301.8243] _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 0.0652 0.1360 0.0156 1 Yb Yb1 4 0.0805 0.6148 0.0082 1 N N2 4 0.0786 0.1320 0.5731 1 O O3 4 0.0933 0.6084 0.6056 1 ]
oqmd-9946749
GaGeLaPt2
data_[La2Ga2Ge2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3735] _cell_length_b [4.3735] _cell_length_c [10.3405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaGaGePt2] _chemical_formula_sum '[La2 Ga2 Ge2 Pt4]' _cell_volume [197.7842] _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 0.5000 0.2528 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.8713 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.6321 1 ]
agm005466866
AlMgSr4
data_[Sr16Mg4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.1710] _cell_length_b [10.1710] _cell_length_c [10.1710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr4MgAl] _chemical_formula_sum '[Sr16 Mg4 Al4]' _cell_volume [1052.1817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 16 0.1246 0.1246 0.6246 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 ]
agm003815839
RuSb2Tc
data_[Tc1Sb2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1941] _cell_length_b [5.0163] _cell_length_c [4.5255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TcSb2Ru] _chemical_formula_sum '[Tc1 Sb2 Ru1]' _cell_volume [72.5089] _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 [ Tc Tc0 1 0.0000 0.0000 0.4945 1 Sb Sb1 1 0.0000 0.5000 0.7398 1 Sb Sb2 1 0.5000 0.0000 0.0105 1 Ru Ru3 1 0.5000 0.5000 0.2552 1 ]
agm004871668
AsCS2Sm4
data_[Sm8As2C2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.6755] _cell_length_b [5.6755] _cell_length_c [11.3904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Sm4AsCS2] _chemical_formula_sum '[Sm8 As2 C2 S4]' _cell_volume [366.8969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.2236 1 Sm Sm1 4 0.0000 0.5000 0.5014 1 As As2 2 0.0000 0.5000 0.2500 1 C C3 2 0.0000 0.0000 0.0000 1 S S4 2 0.0000 0.0000 0.5000 1 S S5 2 0.0000 0.5000 0.7500 1 ]
agm004035185
As2ReTl
data_[Tl1Re1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2791] _cell_length_b [3.2791] _cell_length_c [7.7833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlReAs2] _chemical_formula_sum '[Tl1 Re1 As2]' _cell_volume [83.6900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.7173 1 Re Re1 1 0.0000 0.0000 0.4165 1 As As2 1 0.0000 0.0000 0.0775 1 As As3 1 0.5000 0.5000 0.2887 1 ]
agm002691685
LiSn2Ti
data_[Li4Ti4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8924] _cell_length_b [6.8924] _cell_length_c [6.8924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiTiSn2] _chemical_formula_sum '[Li4 Ti4 Sn8]' _cell_volume [327.4294] _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 Ti Ti1 4 0.0000 0.0000 0.5000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
agm003555310
Ba3GeTe4
data_[Ba6Ge2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [13.7345] _cell_length_b [7.0279] _cell_length_c [7.0262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Ba3GeTe4] _chemical_formula_sum '[Ba6 Ge2 Te8]' _cell_volume [678.2017] _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 4 0.2500 0.7523 0.0632 1 Ba Ba1 2 0.0000 0.7559 0.5653 1 Ge Ge2 2 0.0000 0.2076 0.0175 1 Te Te3 4 0.2373 0.2516 0.0618 1 Te Te4 2 0.0000 0.2493 0.6231 1 Te Te5 2 0.0000 0.8135 0.0595 1 ]
agm004972878
BaGePt2Si6
data_[Ba3Si18Ge3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8593] _cell_length_b [4.8593] _cell_length_c [33.1601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaSi6GePt2] _chemical_formula_sum '[Ba3 Si18 Ge3 Pt6]' _cell_volume [678.1079] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Si Si1 18 0.0024 0.5012 0.7660 1 Ge Ge2 3 -0.0000 -0.0000 0.5000 1 Pt Pt3 6 0.0000 0.0000 0.2610 1 ]
agm004906955
NdNpO8Sm2
data_[Nd1Sm2Np1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.9677] _cell_length_b [7.5931] _cell_length_c [5.5205] _cell_angle_alpha [90.0000] _cell_angle_beta [94.4768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdSm2NpO8] _chemical_formula_sum '[Nd1 Sm2 Np1 O8]' _cell_volume [165.8077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.5000 0.0000 1 Sm Sm1 2 0.5000 0.2563 0.5000 1 Np Np2 1 0.0000 0.0000 0.0000 1 O O3 4 0.0317 0.2162 0.7656 1 O O4 2 0.4467 0.0000 0.2179 1 O O5 2 0.4928 0.5000 0.7442 1 ]
agm004170650
BeMgSe2
data_[Mg1Be1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5814] _cell_length_b [3.5814] _cell_length_c [6.0864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgBeSe2] _chemical_formula_sum '[Mg1 Be1 Se2]' _cell_volume [78.0662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.9156 1 Be Be1 1 0.0000 0.0000 0.4391 1 Se Se2 1 0.0000 0.0000 0.8005 1 Se Se3 1 0.5000 0.5000 0.3448 1 ]
agm005696667
Cd11HoPd
data_[Ho2Cd22Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7641] _cell_length_b [14.1395] _cell_length_c [7.5615] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1843] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoCd11Pd] _chemical_formula_sum '[Ho2 Cd22 Pd2]' _cell_volume [570.6487] _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 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.1158 0.3964 0.2133 1 Cd Cd2 8 0.1655 0.8299 0.3548 1 Cd Cd3 4 0.2500 0.2500 0.0000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 Pd Pd5 2 0.0000 0.0000 0.5000 1 ]
agm005038267
CrN3PaTi
data_[Pa2Ti2Cr2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7292] _cell_length_b [3.0558] _cell_length_c [7.3334] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2868] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PaTiCrN3] _chemical_formula_sum '[Pa2 Ti2 Cr2 N6]' _cell_volume [147.3425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.1824 0.7500 0.1992 1 Ti Ti1 2 0.3505 0.2500 0.8658 1 Cr Cr2 2 0.1132 0.7500 0.5974 1 N N3 2 0.1273 0.7500 0.8671 1 N N4 2 0.1900 0.2500 0.4594 1 N N5 2 0.4319 0.2500 0.1536 1 ]
agm003362061
Br2Pr4Te5
data_[Pr8Te10Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1305] _cell_length_b [4.6256] _cell_length_c [11.1110] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7112] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Te5Br2] _chemical_formula_sum '[Pr8 Te10 Br4]' _cell_volume [905.2685] _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 0.0238 0.0000 0.8091 1 Pr Pr1 4 0.1941 0.5000 0.6330 1 Te Te2 4 0.1422 0.0000 0.4143 1 Te Te3 4 0.1968 0.0000 0.8293 1 Te Te4 2 0.0000 0.5000 0.0000 1 Br Br5 4 0.0287 0.5000 0.6496 1 ]
agm001830995
FSTm
data_[Tm2S2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7696] _cell_length_b [3.7696] _cell_length_c [7.7402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TmSF] _chemical_formula_sum '[Tm2 S2 F2]' _cell_volume [109.9846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.0000 0.6245 1 S S1 2 0.0000 0.0000 0.0166 1 F F2 2 0.0000 0.0000 0.3588 1 ]
agm006024664
Cd5Hg4Sm
data_[Sm2Cd10Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.5028] _cell_length_b [4.9591] _cell_length_c [7.0581] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmCd5Hg4] _chemical_formula_sum '[Sm2 Cd10 Hg8]' _cell_volume [524.7668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Cd Cd1 4 0.1575 0.0000 0.1559 1 Cd Cd2 4 0.1802 0.5000 0.4473 1 Cd Cd3 2 0.0000 0.5000 0.5000 1 Hg Hg4 4 0.0041 0.0000 0.2849 1 Hg Hg5 4 0.1756 0.5000 0.9055 1 ]
oqmd-7830700
F2O2PTl
data_[Tl2P2O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5340] _cell_length_b [3.3922] _cell_length_c [7.6327] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5465] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TlP(OF)2] _chemical_formula_sum '[Tl2 P2 O4 F4]' _cell_volume [155.0875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3098 0.2500 0.1414 1 P P1 2 0.1590 0.2500 0.6385 1 O O2 2 0.0927 0.7500 0.5828 1 O O3 2 0.3667 0.2500 0.8261 1 F F4 2 0.0153 0.7500 0.2506 1 F F5 2 0.3056 0.2500 0.5062 1 ]
agm005988317
Te3Th4Tl
data_[Th4Tl1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7998] _cell_length_b [3.7998] _cell_length_c [16.0238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th4TlTe3] _chemical_formula_sum '[Th4 Tl1 Te3]' _cell_volume [231.3623] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.1336 1 Th Th1 2 0.0000 0.0000 0.3785 1 Tl Tl2 1 0.5000 0.5000 0.0000 1 Te Te3 2 0.5000 0.5000 0.2578 1 Te Te4 1 0.5000 0.5000 0.5000 1 ]
agm006077361
Cd6Sm5Y
data_[Sm10Y2Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3603] _cell_length_b [16.0899] _cell_length_c [7.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm5YCd6] _chemical_formula_sum '[Sm10 Y2 Cd12]' _cell_volume [660.6997] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3321 0.5000 1 Sm Sm1 4 0.0000 0.3337 0.0000 1 Sm Sm2 2 0.0000 0.0000 0.5000 1 Y Y3 2 0.0000 0.0000 0.0000 1 Cd Cd4 8 0.0000 0.1649 0.2476 1 Cd Cd5 4 0.0000 0.5000 0.2468 1 ]
agm003407768
Sc2ThY3
data_[Y6Th2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.5293] _cell_length_b [3.3725] _cell_length_c [11.9305] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0770] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y3ThSc2] _chemical_formula_sum '[Y6 Th2 Sc4]' _cell_volume [364.4980] _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 0.0783 0.2500 0.3903 1 Y Y1 2 0.1148 0.7500 0.1353 1 Y Y2 2 0.2182 0.7500 0.8826 1 Th Th3 2 0.3043 0.7500 0.6367 1 Sc Sc4 2 0.4031 0.7500 0.3876 1 Sc Sc5 2 0.4810 0.7500 0.1345 1 ]
oqmd-9990122
Co2Dy2Te2Y5
data_[Dy4Y10Co4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8463] _cell_length_b [15.6943] _cell_length_c [9.4916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Dy2Y5(CoTe)2] _chemical_formula_sum '[Dy4 Y10 Co4 Te4]' _cell_volume [572.9583] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1478 0.7458 1 Dy Dy1 4 0.0000 0.1862 0.0971 1 Y Y2 4 0.0000 0.3673 0.8936 1 Y Y3 2 0.0000 0.5000 0.4771 1 Co Co4 4 0.0000 0.2626 0.4075 1 Te Te5 2 0.0000 0.0000 0.2404 1 Te Te6 2 0.0000 0.5000 0.1408 1 ]
agm001299368
DyHgNiPt
data_[Dy4Ni4Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6779] _cell_length_b [6.6779] _cell_length_c [6.6779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyNiHgPt] _chemical_formula_sum '[Dy4 Ni4 Hg4 Pt4]' _cell_volume [297.7900] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
agm003305270
As2Hf3S2
data_[Hf6As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1885] _cell_length_b [3.6913] _cell_length_c [6.3993] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf3(AsS)2] _chemical_formula_sum '[Hf6 As4 S4]' _cell_volume [284.4965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2480 0.5000 0.2554 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1111 0.0000 0.3877 1 S S3 4 0.1276 0.5000 0.8786 1 ]
agm003661136
AlNd4Tm5
data_[Nd8Tm10Al2] 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 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.6737] _cell_length_b [10.6737] _cell_length_c [5.6597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Nd4Tm5Al] _chemical_formula_sum '[Nd8 Tm10 Al2]' _cell_volume [644.8028] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.3098 0.5449 1 Tm Tm1 8 0.1811 0.1811 0.0354 1 Tm Tm2 2 0.0000 0.0000 0.3411 1 Al Al3 2 0.0000 0.0000 0.8275 1 ]
agm001022226
MoTcY
data_[Y4Tc4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3107] _cell_length_b [11.4375] _cell_length_c [4.7988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YTcMo] _chemical_formula_sum '[Y4 Tc4 Mo4]' _cell_volume [236.5965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0790 0.2500 1 Tc Tc1 4 0.0000 0.3663 0.2500 1 Mo Mo2 4 0.0000 0.2454 0.7500 1 ]
oqmd-7020861
NbPaTm
data_[Tm4Pa4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8573] _cell_length_b [6.8573] _cell_length_c [6.8573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmPaNb] _chemical_formula_sum '[Tm4 Pa4 Nb4]' _cell_volume [322.4455] _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 [ Tm Tm0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 ]
agm005121396
Ba2NaP
data_[Ba6Na3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6980] _cell_length_b [4.6980] _cell_length_c [29.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2NaP] _chemical_formula_sum '[Ba6 Na3 P3]' _cell_volume [559.6065] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0578 1 Ba Ba1 3 0.0000 0.0000 0.2752 1 Na Na2 3 0.0000 0.0000 0.5009 1 P P3 3 0.0000 0.0000 0.6661 1 ]
oqmd-6187833
Au3KRbTl
data_[K2Rb2Tl2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.7597] _cell_length_b [6.8075] _cell_length_c [9.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [KRbTlAu3] _chemical_formula_sum '[K2 Rb2 Tl2 Au6]' _cell_volume [365.6600] _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 0.2500 0.0000 0.8663 1 K K1 2 0.2500 0.5000 0.6297 1 Tl Tl2 2 0.2500 0.5000 0.0728 1 Au Au3 4 0.2500 0.2149 0.2892 1 Au Au4 2 0.0000 0.0000 0.5000 1 ]
agm001921212
PdPuRhTl
data_[Pu4Tl4Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8264] _cell_length_b [6.8264] _cell_length_c [6.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuTlPdRh] _chemical_formula_sum '[Pu4 Tl4 Pd4 Rh4]' _cell_volume [318.1123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
agm001011124
BrCrPa
data_[Pa2Cr2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.1087] _cell_length_b [4.1316] _cell_length_c [9.2704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7137] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PaCrBr] _chemical_formula_sum '[Pa2 Cr2 Br2]' _cell_volume [157.3571] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.4104 0.7500 0.6308 1 Cr Cr1 2 0.0885 0.7500 0.4409 1 Br Br2 2 0.2613 0.7500 0.1677 1 ]
agm001482249
BeBiCaSr2
data_[Sr2Ca1Be1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9435] _cell_length_b [5.9435] _cell_length_c [5.2437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2CaBeBi] _chemical_formula_sum '[Sr2 Ca1 Be1 Bi1]' _cell_volume [185.2327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 ]
agm001564381
BeNaP2Pt
data_[Na1Be1P2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6547] _cell_length_b [4.6547] _cell_length_c [4.2382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaBeP2Pt] _chemical_formula_sum '[Na1 Be1 P2 Pt1]' _cell_volume [91.8270] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
agm004742482
Cu2Ge2PrTb
data_[Tb1Pr1Cu2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2873] _cell_length_b [4.2873] _cell_length_c [7.6698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TbPr(CuGe)2] _chemical_formula_sum '[Tb1 Pr1 Cu2 Ge2]' _cell_volume [122.0927] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.3333 0.6667 0.7303 1 Ge Ge3 2 0.3333 0.6667 0.2608 1 ]
agm003723772
IrRh3Sc
data_[Sc4Ir4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.0971] _cell_length_b [7.1978] _cell_length_c [9.0095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [ScIrRh3] _chemical_formula_sum '[Sc4 Ir4 Rh12]' _cell_volume [330.5406] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.2500 0.9997 1 Ir Ir1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.0724 0.2500 1 Rh Rh3 4 0.0000 0.2500 0.7015 1 ]
agm003582423
Al7Ga3Zn
data_[Al14Zn2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2290] _cell_length_b [9.2816] _cell_length_c [6.7854] _cell_angle_alpha [90.0000] _cell_angle_beta [120.1430] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al7ZnGa3] _chemical_formula_sum '[Al14 Zn2 Ga6]' _cell_volume [448.1801] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.1350 0.2520 0.7291 1 Al Al1 4 0.1429 0.0000 0.2465 1 Al Al2 2 0.0000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.5000 0.5000 1 Ga Ga4 4 0.0000 0.2308 0.0000 1 Ga Ga5 2 0.0000 0.0000 0.5000 1 ]
agm001568013
OReWZr2
data_[Zr2Re1W1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3363] _cell_length_b [5.3363] _cell_length_c [3.7229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2ReWO] _chemical_formula_sum '[Zr2 Re1 W1 O1]' _cell_volume [106.0144] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm004940766
MoO6SnSr2
data_[Sr4Sn2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7550] _cell_length_b [5.8378] _cell_length_c [9.9382] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2062] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2SnMoO6] _chemical_formula_sum '[Sr4 Sn2 Mo2 O12]' _cell_volume [272.8135] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2575 0.0322 0.2502 1 Sn Sn1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1828 0.0197 0.7533 1 O O4 4 0.2520 0.7109 0.5346 1 O O5 4 0.3220 0.2095 0.5394 1 ]
agm004859501
AcBa2InSe4
data_[Ba2Ac1In1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9093] _cell_length_b [4.6492] _cell_length_c [8.1258] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2AcInSe4] _chemical_formula_sum '[Ba2 Ac1 In1 Se4]' _cell_volume [282.7680] _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 0.0000 0.5000 1 Ba Ba1 1 0.5000 0.5000 0.0000 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 In In3 1 0.0000 0.5000 0.5000 1 Se Se4 2 0.2348 0.5000 0.2349 1 Se Se5 2 0.2437 0.0000 0.7651 1 ]
agm001644381
Br2CsISb
data_[Cs1Sb1I1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8447] _cell_length_b [5.8447] _cell_length_c [6.1849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsSbIBr2] _chemical_formula_sum '[Cs1 Sb1 I1 Br2]' _cell_volume [211.2795] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm004980859
Ho2MgNd6Tm
data_[Nd24Ho8Tm4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3134] _cell_length_b [14.9204] _cell_length_c [9.6600] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd6Ho2TmMg] _chemical_formula_sum '[Nd24 Ho8 Tm4 Mg4]' _cell_volume [1326.7047] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0591 0.1805 0.4496 1 Nd Nd1 8 0.1032 0.4004 0.6119 1 Nd Nd2 8 0.2161 0.2167 0.8063 1 Ho Ho3 8 0.2449 0.0483 0.0530 1 Tm Tm4 4 0.0000 0.0211 0.7500 1 Mg Mg5 4 0.0000 0.4084 0.2500 1 ]
agm004804385
AuHgIn2Sm4
data_[Sm12In6Hg3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3736] _cell_length_b [5.3736] _cell_length_c [26.2873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm4In2HgAu] _chemical_formula_sum '[Sm12 In6 Hg3 Au3]' _cell_volume [657.3771] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.1283 1 Sm Sm1 6 0.0000 0.0000 0.3787 1 In In2 6 0.0000 0.0000 0.2529 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 Au Au4 3 -0.0000 -0.0000 0.5000 1 ]
agm003812906
Ag2TaZr
data_[Zr1Ta1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3444] _cell_length_b [4.5570] _cell_length_c [4.9607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrTaAg2] _chemical_formula_sum '[Zr1 Ta1 Ag2]' _cell_volume [75.6045] _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 0.5000 0.5000 1 Ta Ta1 1 0.5000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 Ag Ag3 1 0.5000 0.5000 0.0000 1 ]
agm004839182
As4La2ThTm
data_[La2Tm1Th1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3609] _cell_length_b [4.2692] _cell_length_c [7.4191] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2TmThAs4] _chemical_formula_sum '[La2 Tm1 Th1 As4]' _cell_volume [219.8940] _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 Tm Tm2 1 0.0000 0.0000 0.0000 1 Th Th3 1 0.5000 0.5000 0.0000 1 As As4 2 0.2412 0.5000 0.2355 1 As As5 2 0.2492 0.0000 0.7612 1 ]
agm001624940
CoIrMo2N
data_[Co1Mo2Ir1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0747] _cell_length_b [4.0747] _cell_length_c [3.8240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoMo2IrN] _chemical_formula_sum '[Co1 Mo2 Ir1 N1]' _cell_volume [63.4896] _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 [ Co Co0 1 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm002325551
EuSn2Zn3
data_[Eu2Zn6Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7415] _cell_length_b [4.7415] _cell_length_c [13.8230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [EuZn3Sn2] _chemical_formula_sum '[Eu2 Zn6 Sn4]' _cell_volume [269.1269] _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 [ Eu Eu0 2 0.0000 0.0000 0.2500 1 Zn Zn1 4 0.3333 0.6667 0.1072 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.3333 0.6667 0.8881 1 ]
agm001934432
ClEr2Ru
data_[Er6Ru3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8881] _cell_length_b [3.8881] _cell_length_c [22.2371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2RuCl] _chemical_formula_sum '[Er6 Ru3 Cl3]' _cell_volume [291.1299] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.2657 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Cl Cl2 3 -0.0000 -0.0000 0.5000 1 ]
agm003052060
AuCSc
data_[Sc1Au1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2931] _cell_length_b [3.2931] _cell_length_c [4.2068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAuC] _chemical_formula_sum '[Sc1 Au1 C1]' _cell_volume [45.6213] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Au Au1 1 0.5000 0.5000 0.5000 1 C C2 1 0.5000 0.5000 0.0000 1 ]
agm003781841
MnOsSe2
data_[Mn2Os2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.7513] _cell_length_b [3.1385] _cell_length_c [6.6114] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8413] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MnOsSe2] _chemical_formula_sum '[Mn2 Os2 Se4]' _cell_volume [160.0056] _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 2 0.4916 0.0000 0.4812 1 Os Os1 2 0.2575 0.5000 0.2953 1 Se Se2 2 0.0397 0.0000 0.0984 1 Se Se3 2 0.2112 0.0000 0.6252 1 ]
agm003371709
Ho12Mg2Sm5
data_[Sm10Ho24Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5097] _cell_length_b [9.2096] _cell_length_c [8.3885] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5379] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm5(Ho6Mg)2] _chemical_formula_sum '[Sm10 Ho24 Mg4]' _cell_volume [1197.7624] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2056 0.5000 0.0184 1 Sm Sm1 4 0.2332 0.0000 0.5737 1 Sm Sm2 2 0.0000 0.0000 0.5000 1 Ho Ho3 8 0.1271 0.3085 0.6738 1 Ho Ho4 8 0.1463 0.1815 0.2395 1 Ho Ho5 4 0.0570 0.5000 0.3336 1 Ho Ho6 4 0.0777 0.0000 0.8794 1 Mg Mg7 4 0.0000 0.3325 0.0000 1 ]
agm002629607
HfRhZr3
data_[Hf1Zr3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0554] _cell_length_b [5.0554] _cell_length_c [5.0554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfZr3Rh] _chemical_formula_sum '[Hf1 Zr3 Rh1]' _cell_volume [129.2033] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Zr Zr1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
agm002546733
MnNaPb3
data_[Na1Mn1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3189] _cell_length_b [5.3189] _cell_length_c [5.3189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaMnPb3] _chemical_formula_sum '[Na1 Mn1 Pb3]' _cell_volume [150.4722] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
agm001395884
CaInNdPd
data_[Ca4Nd4In4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4570] _cell_length_b [7.4570] _cell_length_c [7.4570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaNdInPd] _chemical_formula_sum '[Ca4 Nd4 In4 Pd4]' _cell_volume [414.6523] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.2500 0.2500 0.7500 1 In In2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
agm001979181
BrHoSm2
data_[Sm6Ho3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6760] _cell_length_b [3.6760] _cell_length_c [31.3398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2HoBr] _chemical_formula_sum '[Sm6 Ho3 Br3]' _cell_volume [366.7597] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.2573 1 Ho Ho1 3 -0.0000 -0.0000 0.5000 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
agm003346235
Ag5Ga3Pu2
data_[Pu8Ga12Ag20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.7982] _cell_length_b [12.0061] _cell_length_c [5.9327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pu2Ga3Ag5] _chemical_formula_sum '[Pu8 Ga12 Ag20]' _cell_volume [840.3690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.1332 0.2620 0.5000 1 Ga Ga1 8 0.1284 0.3647 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.2500 1 Ag Ag3 8 0.1078 0.1507 0.0000 1 Ag Ag4 8 0.2439 0.0000 0.2500 1 Ag Ag5 4 0.0000 0.5000 0.2500 1 ]
agm004913097
BaH8MgSr2
data_[Ba1Sr2Mg1H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.2422] _cell_length_b [7.9671] _cell_length_c [5.5569] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaSr2MgH8] _chemical_formula_sum '[Ba1 Sr2 Mg1 H8]' _cell_volume [186.1249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.5000 0.0000 1 Sr Sr1 2 0.5000 0.2271 0.5000 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 H H3 4 0.0508 0.2087 0.7636 1 H H4 2 0.4021 0.0000 0.2168 1 H H5 2 0.4530 0.5000 0.7210 1 ]
oqmd-9141729
Br3I4Ru3S
data_[Ru3S1I4Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.6331] _cell_length_b [7.6331] _cell_length_c [6.5237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Ru3SI4Br3] _chemical_formula_sum '[Ru3 S1 I4 Br3]' _cell_volume [329.1760] _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 [ Ru Ru0 3 0.3182 0.1591 0.7690 1 S S1 1 0.0000 0.0000 0.6531 1 I I2 3 0.5002 0.0004 0.5458 1 I I3 1 0.6667 0.3333 0.0107 1 Br Br4 3 0.1594 0.3189 0.0023 1 ]
oqmd-1999866
Al2Tb3
data_[Tb18Al12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.4340] _cell_length_b [6.4340] _cell_length_c [25.5096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Tb3Al2] _chemical_formula_sum '[Tb18 Al12]' _cell_volume [914.5144] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0000 0.3277 0.7500 1 Al Al1 12 0.0000 0.0000 0.1648 1 ]
oqmd-2564657
TcZr2
data_[Zr4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.6174] _cell_length_b [5.6174] _cell_length_c [4.3921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr2Tc] _chemical_formula_sum '[Zr4 Tc2]' _cell_volume [120.0230] _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 3 0.0000 0.6203 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.3333 0.6667 0.0000 1 ]
agm003521338
O8PrTe2
data_[Pr2Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [5.3225] _cell_length_b [5.3225] _cell_length_c [11.4413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [97] _chemical_formula_structural [Pr(TeO4)2] _chemical_formula_sum '[Pr2 Te4 O16]' _cell_volume [324.1138] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.5000 1 Te Te1 4 0.0000 0.5000 0.2500 1 O O2 16 0.1813 0.3081 0.3612 1 ]
agm001820083
I5Na12S3
data_[Na96S24I40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.5042] _cell_length_b [17.5042] _cell_length_c [17.5042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Na12S3I5] _chemical_formula_sum '[Na96 S24 I40]' _cell_volume [5363.2261] _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 [ Na Na0 96 0.0139 0.0904 0.6535 1 S S1 24 0.0000 0.2500 0.1250 1 I I2 24 0.0000 0.2500 0.3750 1 I I3 16 0.0000 0.0000 0.0000 1 ]
mp-2716197
MgNa8O24SSi5Sn3
data_[Na24Mg3Si15Sn9S3O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.1344] _cell_length_b [9.1475] _cell_length_c [22.4956] _cell_angle_alpha [89.3562] _cell_angle_beta [89.1911] _cell_angle_gamma [60.0734] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na8MgSi5Sn3SO24] _chemical_formula_sum '[Na24 Mg3 Si15 Sn9 S3 O72]' _cell_volume [1628.8492] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0091 0.3748 0.2454 1 Na Na1 1 0.0095 0.6254 0.7523 1 Na Na2 1 0.0337 0.6758 0.4125 1 Na Na3 1 0.0345 0.2994 0.9153 1 Na Na4 1 0.2919 0.0323 0.4189 1 Na Na5 1 0.3000 0.6661 0.9151 1 Na Na6 1 0.3237 0.3440 0.3343 1 Na Na7 1 0.3337 0.3334 0.8282 1 Na Na8 1 0.3360 0.9698 0.0789 1 Na Na9 1 0.3395 0.6965 0.5897 1 Na Na10 1 0.3551 0.6279 0.2475 1 Na Na11 1 0.3669 0.0106 0.7485 1 Na Na12 1 0.6226 0.3683 0.7485 1 Na Na13 1 0.6377 0.9989 0.2441 1 Na Na14 1 0.6590 0.6679 0.6715 1 Na Na15 1 0.6659 0.0342 0.9154 1 Na Na16 1 0.6717 0.6675 0.1602 1 Na Na17 1 0.6764 0.2914 0.4189 1 Na Na18 1 0.6870 0.9799 0.5881 1 Na Na19 1 0.6930 0.3366 0.0792 1 Na Na20 1 0.9683 0.3257 0.5844 1 Na Na21 1 0.9684 0.6929 0.0809 1 Na Na22 1 0.9991 0.0064 0.4963 1 Na Na23 1 0.9996 0.9998 0.9964 1 Mg Mg24 1 0.0029 0.9896 0.3565 1 Mg Mg25 1 0.3234 0.3432 0.1765 1 Mg Mg26 1 0.3474 0.3230 0.6893 1 Si Si27 1 0.0002 0.2992 0.7509 1 Si Si28 1 0.0031 0.7029 0.2534 1 Si Si29 1 0.0384 0.3342 0.0861 1 Si Si30 1 0.2930 0.7052 0.7499 1 Si Si31 1 0.3334 0.0395 0.5852 1 Si Si32 1 0.3382 0.6224 0.0848 1 Si Si33 1 0.3714 0.6669 0.4156 1 Si Si34 1 0.3731 0.9605 0.9168 1 Si Si35 1 0.6200 0.0425 0.0859 1 Si Si36 1 0.6267 0.3330 0.5846 1 Si Si37 1 0.6667 0.3736 0.9170 1 Si Si38 1 0.6674 0.9611 0.4175 1 Si Si39 1 0.7088 0.9986 0.7506 1 Si Si40 1 0.9602 0.6661 0.9164 1 Si Si41 1 0.9650 0.3693 0.4180 1 Sn Sn42 1 0.0009 0.0002 0.8515 1 Sn Sn43 1 0.3322 0.3331 0.9821 1 Sn Sn44 1 0.3415 0.3232 0.4815 1 Sn Sn45 1 0.6581 0.6668 0.5162 1 Sn Sn46 1 0.6655 0.6679 0.8146 1 Sn Sn47 1 0.6666 0.6668 0.0171 1 Sn Sn48 1 0.6768 0.6678 0.3218 1 Sn Sn49 1 0.9960 0.9908 0.1444 1 Sn Sn50 1 0.9988 0.0123 0.6531 1 S S51 1 0.0421 0.6241 0.5836 1 S S52 1 0.2915 0.9997 0.2516 1 S S53 1 0.7087 0.2920 0.2519 1 O O54 1 0.0191 0.1615 0.0928 1 O O55 1 0.0231 0.7959 0.5862 1 O O56 1 0.0288 0.7961 0.3086 1 O O57 1 0.0380 0.1749 0.8088 1 O O58 1 0.1137 0.3692 0.1447 1 O O59 1 0.1193 0.5194 0.6355 1 O O60 1 0.1457 0.5503 0.5277 1 O O61 1 0.1475 0.4960 0.9224 1 O O62 1 0.1484 0.3629 0.4234 1 O O63 1 0.1581 0.2895 0.0262 1 O O64 1 0.1641 0.0136 0.5873 1 O O65 1 0.1649 0.3180 0.7433 1 O O66 1 0.1676 0.5141 0.2470 1 O O67 1 0.1681 0.8156 0.0887 1 O O68 1 0.1736 0.7905 0.8089 1 O O69 1 0.1847 0.0252 0.3038 1 O O70 1 0.1855 0.9775 0.9124 1 O O71 1 0.1901 0.8339 0.4105 1 O O72 1 0.2127 0.8272 0.6896 1 O O73 1 0.2159 0.9718 0.1967 1 O O74 1 0.2890 0.1575 0.5235 1 O O75 1 0.2931 0.5468 0.0261 1 O O76 1 0.3080 0.5232 0.7443 1 O O77 1 0.3159 0.1475 0.2457 1 O O78 1 0.3564 0.1475 0.9222 1 O O79 1 0.3568 0.4944 0.4223 1 O O80 1 0.3681 0.1241 0.6405 1 O O81 1 0.3752 0.5121 0.1445 1 O O82 1 0.4518 0.8416 0.9762 1 O O83 1 0.4532 0.7039 0.4737 1 O O84 1 0.4633 0.8403 0.2551 1 O O85 1 0.4783 0.6957 0.7542 1 O O86 1 0.4928 0.1462 0.4204 1 O O87 1 0.4947 0.8799 0.8584 1 O O88 1 0.4960 0.3566 0.9226 1 O O89 1 0.4988 0.6216 0.3558 1 O O90 1 0.5025 0.3763 0.6400 1 O O91 1 0.5050 0.6464 0.0781 1 O O92 1 0.5077 0.8497 0.5774 1 O O93 1 0.5098 0.1207 0.1456 1 O O94 1 0.5255 0.1642 0.7465 1 O O95 1 0.5401 0.3073 0.2465 1 O O96 1 0.5440 0.1604 0.0261 1 O O97 1 0.5498 0.2970 0.5227 1 O O98 1 0.6178 0.8871 0.3583 1 O O99 1 0.6257 0.4952 0.8587 1 O O100 1 0.6452 0.8514 0.0790 1 O O101 1 0.6549 0.5004 0.5777 1 O O102 1 0.6886 0.4669 0.2544 1 O O103 1 0.6971 0.8243 0.7542 1 O O104 1 0.7067 0.4519 0.9760 1 O O105 1 0.7071 0.8352 0.4751 1 O O106 1 0.7919 0.1888 0.3040 1 O O107 1 0.7937 0.0340 0.8085 1 O O108 1 0.8114 0.0257 0.0877 1 O O109 1 0.8158 0.2189 0.1966 1 O O110 1 0.8170 0.1582 0.5874 1 O O111 1 0.8205 0.6898 0.2547 1 O O112 1 0.8246 0.4831 0.7554 1 O O113 1 0.8304 0.9831 0.4116 1 O O114 1 0.8320 0.9542 0.6898 1 O O115 1 0.8364 0.1856 0.9123 1 O O116 1 0.8414 0.7067 0.9763 1 O O117 1 0.8420 0.4575 0.4759 1 O O118 1 0.8491 0.5013 0.0784 1 O O119 1 0.8699 0.6423 0.5778 1 O O120 1 0.8793 0.6262 0.8587 1 O O121 1 0.8890 0.4894 0.3576 1 O O122 1 0.9525 0.2262 0.6910 1 O O123 1 0.9567 0.8278 0.1928 1 O O124 1 0.9775 0.8365 0.9123 1 O O125 1 0.9815 0.1871 0.4096 1 ]
agm005710085
Ga6Pm3Rh5
data_[Pm6Ga12Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.2667] _cell_length_b [12.7748] _cell_length_c [9.4026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Pm3Ga6Rh5] _chemical_formula_sum '[Pm6 Ga12 Rh10]' _cell_volume [512.5029] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.3068 0.7477 1 Pm Pm1 2 0.0000 0.0000 0.7422 1 Ga Ga2 4 0.0000 0.1514 0.0195 1 Ga Ga3 4 0.0000 0.3201 0.4058 1 Ga Ga4 2 0.0000 0.5000 0.5659 1 Ga Ga5 2 0.0000 0.5000 0.9642 1 Rh Rh6 4 0.0000 0.1133 0.4664 1 Rh Rh7 4 0.0000 0.3398 0.1288 1 Rh Rh8 2 0.0000 0.0000 0.2071 1 ]
agm001326908
BeCdLiSc
data_[Li4Sc4Be4Cd4] 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 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3256] _cell_length_b [6.3256] _cell_length_c [6.3256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiScBeCd] _chemical_formula_sum '[Li4 Sc4 Be4 Cd4]' _cell_volume [253.1094] _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 Sc Sc1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.5000 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
agm001140242
Au2LiTm
data_[Li1Tm1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4989] _cell_length_b [3.4989] _cell_length_c [6.3035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTmAu2] _chemical_formula_sum '[Li1 Tm1 Au2]' _cell_volume [77.1701] _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 0.0000 1 Tm Tm1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.0000 0.0000 0.2284 1 ]
agm004800347
Ga2Ni4TmZn
data_[Tm3Zn3Ga6Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0784] _cell_length_b [4.0784] _cell_length_c [23.8021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmZn(GaNi2)2] _chemical_formula_sum '[Tm3 Zn3 Ga6 Ni12]' _cell_volume [342.8605] _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 Zn Zn1 3 -0.0000 -0.0000 0.5000 1 Ga Ga2 6 0.0000 0.0000 0.2430 1 Ni Ni3 6 0.0000 0.0000 0.1288 1 Ni Ni4 6 0.0000 0.0000 0.4012 1 ]
agm004268357
Pt2SiTc
data_[Si3Tc3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8269] _cell_length_b [2.8269] _cell_length_c [25.4293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SiTcPt2] _chemical_formula_sum '[Si3 Tc3 Pt6]' _cell_volume [175.9906] _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 [ Si Si0 3 0.0000 0.0000 0.4990 1 Tc Tc1 3 0.0000 0.0000 0.7572 1 Pt Pt2 3 0.0000 0.0000 0.0032 1 Pt Pt3 3 0.0000 0.0000 0.2406 1 ]
agm002931111
HfMg2Zn2
data_[Hf2Mg4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9714] _cell_length_b [3.9714] _cell_length_c [11.9337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(MgZn)2] _chemical_formula_sum '[Hf2 Mg4 Zn4]' _cell_volume [188.2155] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.4026 1 ]
agm005439072
Ru2Si
data_[Si4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9182] _cell_length_b [2.8231] _cell_length_c [6.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8120] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SiRu2] _chemical_formula_sum '[Si4 Ru8]' _cell_volume [159.7931] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.1854 0.5000 0.6139 1 Ru Ru1 4 0.0089 0.0000 0.3004 1 Ru Ru2 4 0.1574 0.5000 0.0666 1 ]
agm004533270
Au4Ga3HgLa2
data_[La2Ga3Hg1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5354] _cell_length_b [4.5354] _cell_length_c [10.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2Ga3HgAu4] _chemical_formula_sum '[La2 Ga3 Hg1 Au4]' _cell_volume [222.8845] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7564 1 Ga Ga1 2 0.0000 0.5000 0.1223 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3524 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
agm004910293
AgF8Li2U
data_[Li4U2Ag2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3296] _cell_length_b [7.2053] _cell_length_c [7.8878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2UAgF8] _chemical_formula_sum '[Li4 U2 Ag2 F16]' _cell_volume [359.7329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.3337 1 U U1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2266 0.0000 0.1979 1 F F4 4 0.0000 0.2839 0.0000 1 F F5 4 0.0000 0.3100 0.5000 1 ]
agm005217636
Cu2Pu3
data_[Pu18Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.8131] _cell_length_b [7.8131] _cell_length_c [13.0332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Pu3Cu2] _chemical_formula_sum '[Pu18 Cu12]' _cell_volume [689.0097] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 18 0.0000 0.2730 0.2500 1 Cu Cu1 12 0.0000 0.0000 0.0911 1 ]
agm004960520
PuS6Tb2Tm
data_[Tb6Tm3Pu3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.9259] _cell_length_b [6.9259] _cell_length_c [18.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb2TmPuS6] _chemical_formula_sum '[Tb6 Tm3 Pu3 S18]' _cell_volume [773.7200] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.4823 1 Tb Tb1 3 0.0000 0.0000 0.9836 1 Tm Tm2 3 0.0000 0.0000 0.6827 1 Pu Pu3 3 0.0000 0.0000 0.1845 1 S S4 9 0.0022 0.7049 0.5850 1 S S5 9 0.0332 0.3601 0.7501 1 ]
agm001610987
AlHNbV2
data_[Nb1Al1V2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8375] _cell_length_b [3.8375] _cell_length_c [4.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbAlV2H] _chemical_formula_sum '[Nb1 Al1 V2 H1]' _cell_volume [62.8193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 V V2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm004319552
CdOsTc2
data_[Cd2Tc4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8771] _cell_length_b [4.6827] _cell_length_c [9.6277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CdTc2Os] _chemical_formula_sum '[Cd2 Tc4 Os2]' _cell_volume [129.7079] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.2767 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
agm004688112
Ag3Dy3Se8Zr
data_[Dy9Zr3Ag9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2030] _cell_length_b [8.2030] _cell_length_c [19.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy3ZrAg3Se8] _chemical_formula_sum '[Dy9 Zr3 Ag9 Se24]' _cell_volume [1156.1391] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 9 0.0000 0.5000 0.0000 1 Zr Zr1 3 -0.0000 -0.0000 0.0000 1 Ag Ag2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0130 0.5065 0.7449 1 Se Se4 6 0.0000 0.0000 0.2511 1 ]
agm004672205
Ba3O9PbTi2
data_[Ba3Ti2Pb1O9] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8400] _cell_length_b [5.8400] _cell_length_c [7.1729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Ti2PbO9] _chemical_formula_sum '[Ba3 Ti2 Pb1 O9]' _cell_volume [211.8656] _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 2 0.3333 0.6667 0.6710 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ti Ti2 2 0.3333 0.6667 0.1585 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 O O4 6 0.1748 0.3496 0.3207 1 O O5 3 0.0000 0.5000 0.0000 1 ]
agm005597304
Hf2TiZn6
data_[Hf2Ti1Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.4734] _cell_length_b [7.4734] _cell_length_c [3.0604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Hf2TiZn6] _chemical_formula_sum '[Hf2 Ti1 Zn6]' _cell_volume [148.0262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3333 0.6667 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.3298 0.5000 1 ]
agm004520919
La2LiNi4Si3
data_[Li1La2Si3Ni4] 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 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1104] _cell_length_b [4.1104] _cell_length_c [9.6668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiLa2Si3Ni4] _chemical_formula_sum '[Li1 La2 Si3 Ni4]' _cell_volume [163.3210] _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 La La1 2 0.0000 0.5000 0.7495 1 Si Si2 2 0.0000 0.5000 0.1215 1 Si Si3 1 0.0000 0.0000 0.5000 1 Ni Ni4 2 0.0000 0.5000 0.3680 1 Ni Ni5 1 0.0000 0.0000 0.0000 1 Ni Ni6 1 0.5000 0.5000 0.0000 1 ]
agm004279560
MgRu2
data_[Mg2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.8325] _cell_length_b [2.8325] _cell_length_c [11.3364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [MgRu2] _chemical_formula_sum '[Mg2 Ru4]' _cell_volume [90.9552] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.1780 1 ]
agm002641616
BLaZn2
data_[La4Zn8B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6388] _cell_length_b [6.6388] _cell_length_c [6.6388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaZn2B] _chemical_formula_sum '[La4 Zn8 B4]' _cell_volume [292.5999] _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 Zn Zn1 8 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
oqmd-5718420
Cl2I2Rb2Si
data_[Rb4Si2I4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2416] _cell_length_b [5.2416] _cell_length_c [18.1629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2Si(ICl)2] _chemical_formula_sum '[Rb4 Si2 I4 Cl4]' _cell_volume [499.0070] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.3703 1 Si Si1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.1643 1 Cl Cl3 4 0.0000 0.5000 0.0000 1 ]
agm002862260
CaNa2Sn
data_[Na8Ca4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6400] _cell_length_b [4.6400] _cell_length_c [23.9986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2CaSn] _chemical_formula_sum '[Na8 Ca4 Sn4]' _cell_volume [516.6878] _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 8 0.2160 0.2500 0.1250 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
agm003472272
Cl5CrK2
data_[K4Cr2Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [7.3431] _cell_length_b [7.3431] _cell_length_c [8.9051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [K2CrCl5] _chemical_formula_sum '[K4 Cr2 Cl10]' _cell_volume [480.1683] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2579 1 Cr Cr1 2 0.0000 0.0000 0.9777 1 Cl Cl2 8 0.2218 0.2218 0.0136 1 Cl Cl3 2 0.0000 0.0000 0.7301 1 ]
agm002993331
Mg2Ni2Tl
data_[Mg4Tl2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5905] _cell_length_b [7.5905] _cell_length_c [2.9535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2TlNi2] _chemical_formula_sum '[Mg4 Tl2 Ni4]' _cell_volume [170.1719] _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 0.1360 0.3640 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.1551 0.6551 0.5000 1 ]
agm003805845
Cu2PW
data_[Cu2P1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1030] _cell_length_b [3.1030] _cell_length_c [5.5104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Cu2PW] _chemical_formula_sum '[Cu2 P1 W1]' _cell_volume [53.0559] _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 0.0270 1 Cu Cu1 1 0.5000 0.5000 0.2350 1 P P2 1 0.0000 0.0000 0.5115 1 W W3 1 0.5000 0.5000 0.7265 1 ]
agm003656205
Sb4SmY5
data_[Sm2Y10Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7467] _cell_length_b [4.3360] _cell_length_c [8.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9474] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmY5Sb4] _chemical_formula_sum '[Sm2 Y10 Sb8]' _cell_volume [661.9964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Y Y1 4 0.1620 0.0000 0.8287 1 Y Y2 4 0.1768 0.0000 0.3511 1 Y Y3 2 0.0000 0.5000 0.5000 1 Sb Sb4 4 0.0080 0.0000 0.2615 1 Sb Sb5 4 0.1716 0.5000 0.0926 1 ]
agm001018706
HfNpRu
data_[Hf4Np4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Np 1.3600 1.7500 1.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8085] _cell_length_b [3.2294] _cell_length_c [7.3642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfNpRu] _chemical_formula_sum '[Hf4 Np4 Ru4]' _cell_volume [233.2653] _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 0.0758 0.0000 0.6932 1 Np Np1 4 0.1652 0.5000 0.0499 1 Ru Ru2 4 0.1926 0.0000 0.3495 1 ]
agm004607559
Ho3La2NdSe6
data_[La4Nd2Ho6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3130] _cell_length_b [4.1113] _cell_length_c [8.4717] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2131] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Nd(HoSe2)3] _chemical_formula_sum '[La4 Nd2 Ho6 Se12]' _cell_volume [615.4845] _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 0.1656 0.0000 0.3314 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Ho Ho2 4 0.1668 0.0000 0.8331 1 Ho Ho3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0052 0.0000 0.7413 1 Se Se5 4 0.1623 0.5000 0.5946 1 Se Se6 4 0.1700 0.5000 0.0699 1 ]
agm004689730
HfNa3Se8Sm3
data_[Na9Sm9Hf3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Hf 1.3000 1.5500 0.8500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3055] _cell_length_b [8.3055] _cell_length_c [21.2642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Sm3HfSe8] _chemical_formula_sum '[Na9 Sm9 Hf3 Se24]' _cell_volume [1270.3126] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Sm Sm1 9 0.0000 0.5000 0.0000 1 Hf Hf2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0231 0.5116 0.7402 1 Se Se4 6 0.0000 0.0000 0.2550 1 ]