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mp-1209409
NaO10P2RbTi2
data_[Rb4Na4Ti8P8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [12.9881] _cell_length_b [6.3999] _cell_length_c [10.7033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [RbNaTi2(PO5)2] _chemical_formula_sum '[Rb4 Na4 Ti8 P8 O40]' _cell_volume [889.6787] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0975 0.1615 0.5814 1 Na Na1 4 0.1507 0.7415 0.3014 1 Ti Ti2 4 0.1276 0.4755 0.0110 1 Ti Ti3 4 0.2495 0.2477 0.2701 1 P P4 4 0.0001 0.3382 0.2742 1 P P5 4 0.1848 0.9831 0.0265 1 O O6 4 0.0102 0.5145 0.8904 1 O O7 4 0.0149 0.4740 0.1578 1 O O8 4 0.0933 0.1888 0.2979 1 O O9 4 0.0995 0.7967 0.7598 1 O O10 4 0.1127 0.1687 0.0002 1 O O11 4 0.1192 0.7870 0.0532 1 O O12 4 0.2191 0.4451 0.1570 1 O O13 4 0.2280 0.5133 0.9003 1 O O14 4 0.2405 0.4509 0.4149 1 O O15 4 0.2486 0.5194 0.6457 1 ]
agm004572033
Be2Na2NbO6
data_[Na2Be2Nb1O6] 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 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.3211] _cell_length_b [5.3211] _cell_length_c [6.0688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Na2Be2NbO6] _chemical_formula_sum '[Na2 Be2 Nb1 O6]' _cell_volume [148.8110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.3026 1 Be Be1 2 0.3333 0.6667 0.8095 1 Nb Nb2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1041 0.3452 0.8062 1 ]
oqmd-4516533
BaF2Fe2Te2
data_[Ba1Fe2Te2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.6694] _cell_length_b [3.6694] _cell_length_c [10.8704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [BaFe2Te2F2] _chemical_formula_sum '[Ba1 Fe2 Te2 F2]' _cell_volume [146.3664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.3813 1 Te Te2 2 0.0000 0.5000 0.7430 1 F F3 1 0.0000 0.0000 0.5000 1 F F4 1 0.5000 0.5000 0.5000 1 ]
agm2000132915
I6Li2Zr
data_[Li2Zr1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.2999] _cell_length_b [7.2999] _cell_length_c [18.3660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Li2ZrI6] _chemical_formula_sum '[Li2 Zr1 I6]' _cell_volume [847.5822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 I I2 6 0.0000 0.3218 0.4084 1 ]
agm004526635
In3Pb4Rb2Sn
data_[Rb2In3Sn1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.4145] _cell_length_b [5.4145] _cell_length_c [12.2543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Rb2In3SnPb4] _chemical_formula_sum '[Rb2 In3 Sn1 Pb4]' _cell_volume [359.2547] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.7469 1 In In1 2 0.0000 0.5000 0.1278 1 In In2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 Pb Pb4 2 0.0000 0.5000 0.3742 1 Pb Pb5 1 0.0000 0.0000 0.0000 1 Pb Pb6 1 0.5000 0.5000 0.0000 1 ]
agm001316288
DyLiSnY
data_[Li4Dy4Y4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3763] _cell_length_b [7.3763] _cell_length_c [7.3763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiDyYSn] _chemical_formula_sum '[Li4 Dy4 Y4 Sn4]' _cell_volume [401.3373] _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 0.2500 0.2500 0.2500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Dy Dy2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
agm003711164
PbPd3Sc
data_[Sc2Pd6Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.4834] _cell_length_b [5.6076] _cell_length_c [7.6825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [ScPd3Pb] _chemical_formula_sum '[Sc2 Pd6 Pb2]' _cell_volume [193.1464] _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 [ Sc Sc0 2 0.0000 0.0000 0.3871 1 Pd Pd1 4 0.0000 0.2462 0.7362 1 Pd Pd2 2 0.0000 0.5000 0.4117 1 Pb Pb3 2 0.0000 0.5000 0.0518 1 ]
agm003426181
DyNi2Zn3
data_[Dy6Zn18Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8892] _cell_length_b [5.8892] _cell_length_c [19.1467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyZn3Ni2] _chemical_formula_sum '[Dy6 Zn18 Ni12]' _cell_volume [575.1008] _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 [ Dy Dy0 6 0.0000 0.0000 0.2249 1 Zn Zn1 18 0.0144 0.5072 0.2354 1 Ni Ni2 9 0.0000 0.5000 0.0000 1 Ni Ni3 3 0.0000 0.0000 0.0000 1 ]
agm001486078
BC2HSb
data_[B1Sb1H1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2424] _cell_length_b [3.2424] _cell_length_c [5.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BSbHC2] _chemical_formula_sum '[B1 Sb1 H1 C2]' _cell_volume [55.4195] _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 [ B B0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 H H2 1 0.5000 0.5000 0.5000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
agm005781782
NbNi6Pt
data_[Nb8Ni48Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.3081] _cell_length_b [10.3845] _cell_length_c [10.3907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [NbNi6Pt] _chemical_formula_sum '[Nb8 Ni48 Pt8]' _cell_volume [788.5581] _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 [ Nb Nb0 4 0.0000 0.0000 0.2467 1 Nb Nb1 4 0.0000 0.2466 0.5000 1 Ni Ni2 16 0.2499 0.1248 0.3761 1 Ni Ni3 16 0.2500 0.3754 0.1265 1 Ni Ni4 8 0.0000 0.2482 0.2534 1 Ni Ni5 2 0.0000 0.0000 0.0000 1 Ni Ni6 2 0.0000 0.0000 0.5000 1 Ni Ni7 2 0.0000 0.5000 0.0000 1 Ni Ni8 2 0.0000 0.5000 0.5000 1 Pt Pt9 4 0.0000 0.2447 0.0000 1 Pt Pt10 4 0.0000 0.5000 0.2466 1 ]
oqmd-7769500
Br5CY4
data_[Y8C2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8158] _cell_length_b [3.8216] _cell_length_c [8.1447] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0975] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y4CBr5] _chemical_formula_sum '[Y8 C2 Br10]' _cell_volume [540.0987] _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 0.0008 0.0000 0.7990 1 Y Y1 4 0.1386 0.5000 0.0725 1 C C2 2 0.0000 0.5000 0.0000 1 Br Br3 4 0.1643 0.0000 0.3401 1 Br Br4 4 0.1703 0.0000 0.8290 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
agm003955301
CaLi2Zn
data_[Li4Ca2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0264] _cell_length_b [10.5149] _cell_length_c [3.5720] _cell_angle_alpha [90.0000] _cell_angle_beta [122.1622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2CaZn] _chemical_formula_sum '[Li4 Ca2 Zn2]' _cell_volume [191.6116] _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 0.2500 0.2500 0.0000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.0000 0.5000 1 ]
agm003379686
Ho3In4Nd4
data_[Nd8Ho6In8] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6197] _cell_length_b [9.4587] _cell_length_c [19.4819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd4Ho3In4] _chemical_formula_sum '[Nd8 Ho6 In8]' _cell_volume [667.0073] _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 0.1753 0.3383 1 Ho Ho1 4 0.0000 0.0000 0.0933 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 In In3 4 0.0000 0.2808 0.5000 1 In In4 4 0.0000 0.5000 0.2763 1 ]
agm005732188
La3NdTm
data_[La6Nd2Tm2] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.9017] _cell_length_b [7.9017] _cell_length_c [6.7009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [La3NdTm] _chemical_formula_sum '[La6 Nd2 Tm2]' _cell_volume [362.3341] _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 6 0.1990 0.3980 0.2500 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Tm Tm2 2 0.3333 0.6667 0.7500 1 ]
agm005846701
I2SSr2
data_[Sr6S3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5152] _cell_length_b [4.5152] _cell_length_c [36.0837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2SI2] _chemical_formula_sum '[Sr6 S3 I6]' _cell_volume [637.0938] _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 [ Sr Sr0 6 0.0000 0.0000 0.2866 1 S S1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.4343 1 ]
oqmd-7114624
FeOPSi
data_[Fe2Si2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.5204] _cell_length_b [7.9521] _cell_length_c [4.5470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [FeSiPO] _chemical_formula_sum '[Fe2 Si2 P2 O2]' _cell_volume [127.2927] _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 0.0968 0.4280 1 Si Si1 2 0.5000 0.3754 0.0238 1 P P2 2 0.0000 0.2120 0.9302 1 O O3 2 0.5000 0.4347 0.3720 1 ]
oqmd-4047833
Ga2GeTa2
data_[Ta4Ga4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8632] _cell_length_b [3.8632] _cell_length_c [12.8980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2Ga2Ge] _chemical_formula_sum '[Ta4 Ga4 Ge2]' _cell_volume [192.4964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.5000 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.4055 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
agm002858088
NPt2Y
data_[Y4Pt8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1265] _cell_length_b [5.1265] _cell_length_c [12.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YPt2N] _chemical_formula_sum '[Y4 Pt8 N4]' _cell_volume [315.9025] _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 0.0000 0.0000 1 Pt Pt1 8 0.1082 0.2500 0.6250 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm004793783
Au4CaCd2Cu
data_[Ca3Cd6Cu3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8036] _cell_length_b [4.8036] _cell_length_c [23.4654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaCd2CuAu4] _chemical_formula_sum '[Ca3 Cd6 Cu3 Au12]' _cell_volume [468.9069] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Cd Cd1 6 0.0000 0.0000 0.2525 1 Cu Cu2 3 -0.0000 -0.0000 0.5000 1 Au Au3 6 0.0000 0.0000 0.1312 1 Au Au4 6 0.0000 0.0000 0.3879 1 ]
agm004459770
AuOs
data_[Os6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.0817] _cell_length_b [7.0817] _cell_length_c [7.0817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [OsAu] _chemical_formula_sum '[Os6 Au6]' _cell_volume [355.1506] _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 [ Os Os0 6 0.0000 0.5000 0.2500 1 Au Au1 6 0.0000 0.2500 0.5000 1 ]
oqmd-3911374
GdSb
data_[Gd4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.4647] _cell_length_b [6.0264] _cell_length_c [5.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [GdSb] _chemical_formula_sum '[Gd4 Sb4]' _cell_volume [233.2322] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.5000 0.5000 1 Gd Gd1 2 0.2500 0.0000 0.8088 1 Sb Sb2 2 0.2500 0.0000 0.3147 1 Sb Sb3 2 0.2500 0.5000 0.9779 1 ]
agm005012936
CSc2SmTl
data_[Sm1Sc2Tl1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6230] _cell_length_b [4.6230] _cell_length_c [5.0072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmSc2TlC] _chemical_formula_sum '[Sm1 Sc2 Tl1 C1]' _cell_volume [107.0151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm001089597
Cs2HgPt
data_[Cs8Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5336] _cell_length_b [8.5336] _cell_length_c [8.5336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2HgPt] _chemical_formula_sum '[Cs8 Hg4 Pt4]' _cell_volume [621.4345] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
agm005171224
IrNdNi2Zn5
data_[Nd1Zn5Ni2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6420] _cell_length_b [4.6420] _cell_length_c [6.9447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdZn5Ni2Ir] _chemical_formula_sum '[Nd1 Zn5 Ni2 Ir1]' _cell_volume [149.6439] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.5000 0.1922 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ni Ni3 2 0.5000 0.5000 0.1666 1 Ir Ir4 1 0.0000 0.0000 0.0000 1 ]
agm004978689
AcEr2Tb6Y
data_[Ac4Tb24Y4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2185] _cell_length_b [15.2784] _cell_length_c [9.5656] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcTb6YEr2] _chemical_formula_sum '[Ac4 Tb24 Y4 Er8]' _cell_volume [1341.6915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0611 0.1883 0.9437 1 Tb Tb1 8 0.1013 0.3894 0.1176 1 Tb Tb2 8 0.2148 0.2298 0.3196 1 Ac Ac3 4 0.0000 0.0294 0.2500 1 Y Y4 4 0.0000 0.4117 0.7500 1 Er Er5 8 0.2402 0.4432 0.4522 1 ]
agm002338669
AcGe2Pr
data_[Ac2Pr2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0737] _cell_length_b [5.0737] _cell_length_c [8.4911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [AcPrGe2] _chemical_formula_sum '[Ac2 Pr2 Ge4]' _cell_volume [218.5809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.5000 0.2500 1 ]
agm004461298
HfNb
data_[Hf16Nb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.7842] _cell_length_b [8.3994] _cell_length_c [10.4744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [HfNb] _chemical_formula_sum '[Hf16 Nb16]' _cell_volume [684.8442] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 16 0.0000 0.1788 0.5000 1 Nb Nb1 16 0.0837 0.2500 0.2500 1 ]
oqmd-9794214
Li2NiPb2PtY2
data_[Li2Y2Ni1Pt1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7565] _cell_length_b [4.7565] _cell_length_c [6.7807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li2Y2NiPtPb2] _chemical_formula_sum '[Li2 Y2 Ni1 Pt1 Pb2]' _cell_volume [153.4055] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Li Li1 1 0.5000 0.5000 0.0000 1 Y Y2 2 0.0000 0.5000 0.7513 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 Pb Pb5 2 0.0000 0.5000 0.2373 1 ]
agm003470789
AgGa2Pr5
data_[Pr10Ga4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.1168] _cell_length_b [7.1168] _cell_length_c [8.7969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr5Ga2Ag] _chemical_formula_sum '[Pr10 Ga4 Ag2]' _cell_volume [445.5472] _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 8 0.2500 0.2500 0.2500 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.5000 0.0000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
agm005198122
INiPrY
data_[Pr3Y3Ni3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0867] _cell_length_b [4.0867] _cell_length_c [23.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PrYNiI] _chemical_formula_sum '[Pr3 Y3 Ni3 I3]' _cell_volume [347.0780] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.6401 1 Y Y1 3 0.0000 0.0000 0.8518 1 Ni Ni2 3 0.0000 0.0000 0.2440 1 I I3 3 0.0000 0.0000 0.4171 1 ]
agm001007446
CHO
data_[H4C4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [2.6340] _cell_length_b [4.1921] _cell_length_c [13.5543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [HCO] _chemical_formula_sum '[H4 C4 O4]' _cell_volume [149.6652] _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 [ H H0 4 0.0283 0.8869 0.3420 1 C C1 4 0.0341 0.7208 0.6413 1 O O2 4 0.0335 0.9698 0.6002 1 ]
agm001008323
BrCPu
data_[Pu4C4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.8912] _cell_length_b [11.9615] _cell_length_c [4.0115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PuCBr] _chemical_formula_sum '[Pu4 C4 Br4]' _cell_volume [282.6805] _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 0.3745 0.7500 1 C C1 4 0.0000 0.4397 0.2500 1 Br Br2 4 0.0000 0.1652 0.2500 1 ]
agm002550676
IrNb3Os
data_[Nb3Ir1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7714] _cell_length_b [4.7714] _cell_length_c [4.7714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nb3IrOs] _chemical_formula_sum '[Nb3 Ir1 Os1]' _cell_volume [108.6242] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.0000 0.0000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
agm003078052
HRu3W
data_[H16Ru48W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.2467] _cell_length_b [10.2467] _cell_length_c [10.2467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HRu3W] _chemical_formula_sum '[H16 Ru48 W16]' _cell_volume [1075.8352] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 48 0.0000 0.0000 0.3056 1 H H1 16 0.1250 0.1250 0.6250 1 W W2 16 0.1250 0.1250 0.1250 1 ]
agm004608560
DyEr3Pr2Se6
data_[Pr4Dy2Er6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0630] _cell_length_b [4.0753] _cell_length_c [8.3476] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7454] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Dy(ErSe2)3] _chemical_formula_sum '[Pr4 Dy2 Er6 Se12]' _cell_volume [594.2468] _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 0.1684 0.0000 0.3363 1 Dy Dy1 2 0.0000 0.5000 0.0000 1 Er Er2 4 0.1703 0.0000 0.8342 1 Er Er3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0053 0.0000 0.7501 1 Se Se5 4 0.1611 0.5000 0.5952 1 Se Se6 4 0.1658 0.5000 0.0691 1 ]
agm004589794
Ag2Br7RbZn2
data_[Rb3Zn6Ag6Br21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [7.3409] _cell_length_b [7.3409] _cell_length_c [34.3094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbZn2Ag2Br7] _chemical_formula_sum '[Rb3 Zn6 Ag6 Br21]' _cell_volume [1601.2075] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.5000 1 Zn Zn1 6 0.0000 0.0000 0.0717 1 Ag Ag2 6 0.0000 0.0000 0.2457 1 Br Br3 18 0.0081 0.3616 0.7601 1 Br Br4 3 0.0000 0.0000 0.0000 1 ]
agm005998455
IrPt2Tm5
data_[Tm10Ir2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.5120] _cell_length_b [11.8389] _cell_length_c [4.2683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Tm5IrPt2] _chemical_formula_sum '[Tm10 Ir2 Pt4]' _cell_volume [379.5964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1618 0.7955 0.0000 1 Tm Tm1 4 0.1756 0.0923 0.5000 1 Tm Tm2 2 0.0000 0.5000 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 Pt Pt4 4 0.0409 0.3278 0.5000 1 ]
agm005877052
GeSnTh4
data_[Th8Sn2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [7.5651] _cell_length_b [7.5651] _cell_length_c [6.1832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [124] _chemical_formula_structural [Th4SnGe] _chemical_formula_sum '[Th8 Sn2 Ge2]' _cell_volume [353.8678] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.1682 0.3477 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.2500 1 Ge Ge2 2 0.5000 0.5000 0.2500 1 ]
oqmd-9878347
ErGa3Ho2PdRh2
data_[Ho4Er2Ga6Pd2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8504] _cell_length_b [12.4215] _cell_length_c [7.1944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ho2ErGa3PdRh2] _chemical_formula_sum '[Ho4 Er2 Ga6 Pd2 Rh4]' _cell_volume [344.0960] _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 4 0.0000 0.2049 0.2046 1 Er Er1 2 0.0000 0.0000 0.5911 1 Ga Ga2 4 0.5000 0.1286 0.8713 1 Ga Ga3 2 0.5000 0.0000 0.2575 1 Pd Pd4 2 0.0000 0.0000 0.9992 1 Rh Rh5 4 0.5000 0.1659 0.5003 1 ]
agm005174522
AuBi2CEr5
data_[Er5Bi2Au1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 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 [4.6732] _cell_length_b [4.6732] _cell_length_c [10.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er5Bi2AuC] _chemical_formula_sum '[Er5 Bi2 Au1 C1]' _cell_volume [236.9354] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2618 1 Er Er1 2 0.0000 0.5000 0.5000 1 Er Er2 1 0.5000 0.5000 0.0000 1 Bi Bi3 2 0.5000 0.5000 0.2888 1 Au Au4 1 0.0000 0.0000 0.0000 1 C C5 1 0.0000 0.0000 0.5000 1 ]
agm005796002
Mg2RbTl6
data_[Rb2Mg4Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4740] _cell_length_b [9.3784] _cell_length_c [16.8164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb(MgTl3)2] _chemical_formula_sum '[Rb2 Mg4 Tl12]' _cell_volume [547.8767] _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 0.0000 0.5000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.1553 1 Tl Tl2 8 0.0000 0.1859 0.3245 1 Tl Tl3 4 0.0000 0.3402 0.5000 1 ]
agm004521502
Au4La2Si3Zn
data_[La2Zn1Si3Au4] 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 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3933] _cell_length_b [4.3933] _cell_length_c [10.4521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2ZnSi3Au4] _chemical_formula_sum '[La2 Zn1 Si3 Au4]' _cell_volume [201.7381] _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 0.7538 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.1334 1 Si Si3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3692 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
agm003546336
Ga3SmY3
data_[Sm2Y6Ga6] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.2460] _cell_length_b [9.2460] _cell_length_c [4.7982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Sm(YGa)3] _chemical_formula_sum '[Sm2 Y6 Ga6]' _cell_volume [355.2368] _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 0.3333 0.6667 0.2500 1 Y Y1 6 0.0186 0.7607 0.7500 1 Ga Ga2 6 0.0575 0.4496 0.7500 1 ]
agm005153427
NdSm5TbY2
data_[Tb4Nd4Sm20Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6813] _cell_length_b [20.2564] _cell_length_c [10.7178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TbNdSm5Y2] _chemical_formula_sum '[Tb4 Nd4 Sm20 Y8]' _cell_volume [1233.4243] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.4125 0.4557 1 Nd Nd1 4 0.0000 0.2034 0.0088 1 Sm Sm2 4 0.0000 0.0183 0.0249 1 Sm Sm3 4 0.0000 0.2827 0.3066 1 Sm Sm4 4 0.0000 0.2975 0.7036 1 Sm Sm5 4 0.0000 0.3950 0.0257 1 Sm Sm6 4 0.0000 0.4781 0.7408 1 Y Y7 4 0.0000 0.1098 0.7356 1 Y Y8 4 0.0000 0.1167 0.3224 1 ]
agm004873901
BBaO8Te2
data_[Ba2B2Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1123] _cell_length_b [4.8334] _cell_length_c [7.4756] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaB(TeO4)2] _chemical_formula_sum '[Ba2 B2 Te4 O16]' _cell_volume [330.6935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1 B B1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.1778 0.5000 0.1231 1 O O3 8 0.0460 0.2289 0.1690 1 O O4 4 0.1671 0.0000 0.6314 1 O O5 4 0.2387 0.0000 0.0751 1 ]
agm005634262
B2Er3Rh5
data_[Er6B4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.7747] _cell_length_b [9.7747] _cell_length_c [3.2381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Er3B2Rh5] _chemical_formula_sum '[Er6 B4 Rh10]' _cell_volume [309.3802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1743 0.3257 0.0000 1 Er Er1 2 0.0000 0.0000 0.0000 1 B B2 4 0.1214 0.6214 0.0000 1 Rh Rh3 8 0.0715 0.7703 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
agm004340032
Au2BeZr
data_[Zr2Be2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.8496] _cell_length_b [3.5409] _cell_length_c [4.9446] _cell_angle_alpha [90.0000] _cell_angle_beta [118.2825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZrBeAu2] _chemical_formula_sum '[Zr2 Be2 Au4]' _cell_volume [136.4451] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.2916 0.5000 0.2555 1 Be Be1 2 0.0156 0.5000 0.6408 1 Au Au2 2 0.1964 0.0000 0.6410 1 Au Au3 2 0.4963 0.5000 0.9627 1 ]
agm001406219
AlCoDyTm
data_[Dy4Tm4Al4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9568] _cell_length_b [6.9568] _cell_length_c [6.9568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyTmAlCo] _chemical_formula_sum '[Dy4 Tm4 Al4 Co4]' _cell_volume [336.6955] _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 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]
agm004155673
AgCuSe2
data_[Cu2Ag2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5484] _cell_length_b [7.1630] _cell_length_c [7.3152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CuAgSe2] _chemical_formula_sum '[Cu2 Ag2 Se4]' _cell_volume [185.9325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Se Se2 4 0.0000 0.0000 0.2809 1 ]
oqmd-6715370
CCrMnSi2Y2
data_[Y4Mn2Cr2Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.6680] _cell_length_b [3.7841] _cell_length_c [6.9443] _cell_angle_alpha [90.0000] _cell_angle_beta [126.9626] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Y2MnCrSi2C] _chemical_formula_sum '[Y4 Mn2 Cr2 Si4 C2]' _cell_volume [223.9937] _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 0.0699 0.5000 0.2942 1 Y Y1 2 0.4301 0.0000 0.7059 1 Mn Mn2 2 0.2965 0.5000 0.9194 1 Cr Cr3 2 0.2012 0.0000 0.0801 1 Si Si4 2 0.1452 0.0000 0.6872 1 Si Si5 2 0.3590 0.5000 0.3146 1 C C6 2 0.4981 0.5000 0.9986 1 ]
agm004573136
Ac2Cu2Se6Sm
data_[Ac6Sm3Cu6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4397] _cell_length_b [7.4397] _cell_length_c [21.6476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Sm(CuSe3)2] _chemical_formula_sum '[Ac6 Sm3 Cu6 Se18]' _cell_volume [1037.6481] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2024 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.0000 0.4357 1 Se Se3 18 0.0220 0.5110 0.7621 1 ]
oqmd-6800793
Au5Ce2Hg
data_[Ce4Hg2Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.8363] _cell_length_b [6.7015] _cell_length_c [11.4209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ce2HgAu5] _chemical_formula_sum '[Ce4 Hg2 Au10]' _cell_volume [370.1523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.3339 1 Ce Ce1 2 0.5000 0.0000 0.6588 1 Hg Hg2 2 0.0000 0.0000 0.8482 1 Au Au3 4 0.0000 0.2296 0.0800 1 Au Au4 4 0.5000 0.2310 0.9237 1 Au Au5 2 0.5000 0.0000 0.1515 1 ]
agm004269443
OsRe2Sr
data_[Sr2Re4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8230] _cell_length_b [3.0646] _cell_length_c [5.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1283] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrRe2Os] _chemical_formula_sum '[Sr2 Re4 Os2]' _cell_volume [165.2481] _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 0.5000 0.0000 1 Re Re1 4 0.2166 0.5000 0.6476 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
oqmd-5777939
STeU
data_[U2Te2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2806] _cell_length_b [5.2806] _cell_length_c [6.0502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [UTeS] _chemical_formula_sum '[U2 Te2 S2]' _cell_volume [146.1062] _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 [ U U0 2 0.3333 0.6667 0.7500 1 Te Te1 2 0.3333 0.6667 0.2500 1 S S2 2 0.0000 0.0000 0.0000 1 ]
agm005088258
BiCrF6Tl
data_[Tl2Cr2Bi2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.0861] _cell_length_b [6.0861] _cell_length_c [11.1434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TlCrBiF6] _chemical_formula_sum '[Tl2 Cr2 Bi2 F12]' _cell_volume [357.4628] _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 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.3333 0.6667 0.2500 1 Bi Bi2 2 0.3333 0.6667 0.7500 1 F F3 12 0.0274 0.3900 0.1512 1 ]
agm2000062543
CuLiP
data_[Li2Cu2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6066] _cell_length_b [3.6066] _cell_length_c [19.3066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiCuP] _chemical_formula_sum '[Li2 Cu2 P2]' _cell_volume [251.1313] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.6115 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.4183 1 ]
oqmd-9431691
K4O5Rh
data_[K8Rh2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [7.9883] _cell_length_b [7.9883] _cell_length_c [5.3357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [K4RhO5] _chemical_formula_sum '[K8 Rh2 O10]' _cell_volume [340.4873] _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 8 0.0980 0.7008 0.5094 1 Rh Rh1 2 0.0000 0.0000 0.0551 1 O O2 8 0.0740 0.7712 0.0032 1 O O3 2 0.0000 0.0000 0.4047 1 ]
agm001487896
CdK2PtTi
data_[K2Ti1Cd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2736] _cell_length_b [6.2736] _cell_length_c [5.0946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2TiCdPt] _chemical_formula_sum '[K2 Ti1 Cd1 Pt1]' _cell_volume [200.5146] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
agm003312736
Ag2Ce2Ga3
data_[Ce4Ga6Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5948] _cell_length_b [4.5631] _cell_length_c [6.6824] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7465] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Ga3Ag2] _chemical_formula_sum '[Ce4 Ga6 Ag4]' _cell_volume [300.0688] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1558 0.0000 0.7708 1 Ga Ga1 4 0.0945 0.5000 0.4268 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Ag Ag3 4 0.1458 0.0000 0.2510 1 ]
mp-1210107
Cl7N5ReRu
data_[Re4Ru4N20Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.2756] _cell_length_b [8.5119] _cell_length_c [15.7448] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1329] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ReRuN5Cl7] _chemical_formula_sum '[Re4 Ru4 N20 Cl28]' _cell_volume [1510.8326] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.1627 0.7500 0.1294 1 Re Re1 2 0.3424 0.7500 0.6338 1 Ru Ru2 2 0.1479 0.2500 0.3661 1 Ru Ru3 2 0.3497 0.2500 0.8610 1 N N4 4 0.0498 0.0814 0.3921 1 N N5 4 0.2810 0.0983 0.4071 1 N N6 4 0.3294 0.0212 0.8878 1 N N7 2 0.1645 0.2500 0.2594 1 N N8 2 0.1761 0.2500 0.8964 1 N N9 2 0.3405 0.2500 0.7534 1 N N10 2 0.4956 0.7500 0.1040 1 Cl Cl11 4 0.0182 0.5610 0.1377 1 Cl Cl12 4 0.3072 0.5644 0.1258 1 Cl Cl13 4 0.3477 0.0162 0.6301 1 Cl Cl14 2 0.1445 0.2500 0.5388 1 Cl Cl15 2 0.1454 0.7500 0.9850 1 Cl Cl16 2 0.1749 0.7500 0.2756 1 Cl Cl17 2 0.1917 0.7500 0.5351 1 Cl Cl18 2 0.2049 0.7500 0.7393 1 Cl Cl19 2 0.3454 0.2500 0.0297 1 Cl Cl20 2 0.4827 0.7500 0.5306 1 Cl Cl21 2 0.4898 0.7500 0.7378 1 ]
agm004017543
CrSr2Zr
data_[Sr6Zr3Cr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6061] _cell_length_b [3.6061] _cell_length_c [34.0559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2ZrCr] _chemical_formula_sum '[Sr6 Zr3 Cr3]' _cell_volume [383.5364] _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 [ Sr Sr0 6 0.0000 0.0000 0.2520 1 Zr Zr1 3 -0.0000 -0.0000 0.5000 1 Cr Cr2 3 0.0000 0.0000 0.0000 1 ]
agm003683901
Ni6YZn12
data_[Y3Zn36Ni18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.9114] _cell_length_b [10.9114] _cell_length_c [8.2865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y(Zn2Ni)6] _chemical_formula_sum '[Y3 Zn36 Ni18]' _cell_volume [854.4106] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Zn Zn1 18 0.0000 0.3852 0.5000 1 Zn Zn2 18 0.0860 0.1720 0.3132 1 Ni Ni3 18 0.0521 0.5260 0.2480 1 ]
agm002711402
InNa2Rh
data_[Na8In4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9192] _cell_length_b [6.9192] _cell_length_c [6.9192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2InRh] _chemical_formula_sum '[Na8 In4 Rh4]' _cell_volume [331.2610] _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 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
agm002011499
LaTb2V
data_[La3Tb6V3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4125] _cell_length_b [3.4125] _cell_length_c [34.8981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTb2V] _chemical_formula_sum '[La3 Tb6 V3]' _cell_volume [351.9502] _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 6 0.0000 0.0000 0.0801 1 La La1 3 -0.0000 -0.0000 0.5000 1 V V2 3 0.0000 0.0000 0.0000 1 ]
agm005899174
InPd4Zn
data_[Zn4In4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4335] _cell_length_b [2.9470] _cell_length_c [17.5259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZnInPd4] _chemical_formula_sum '[Zn4 In4 Pd16]' _cell_volume [383.9278] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2488 0.7500 0.5531 1 In In1 4 0.2273 0.7500 0.3135 1 Pd Pd2 4 0.0374 0.2500 0.9332 1 Pd Pd3 4 0.0459 0.2500 0.2022 1 Pd Pd4 4 0.1076 0.2500 0.4420 1 Pd Pd5 4 0.1343 0.2500 0.6649 1 ]
agm005690327
Er3Ho3Tm4
data_[Ho6Er6Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6276] _cell_length_b [13.0081] _cell_length_c [13.0117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ho3Er3Tm4] _chemical_formula_sum '[Ho6 Er6 Tm8]' _cell_volume [613.9935] _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 4 0.5000 0.1725 0.5000 1 Ho Ho1 2 0.5000 0.0000 0.8276 1 Er Er2 4 0.0000 0.2495 0.2498 1 Er Er3 2 0.5000 0.0000 0.1725 1 Tm Tm4 4 0.0000 0.1255 0.0002 1 Tm Tm5 2 0.0000 0.0000 0.3742 1 Tm Tm6 2 0.0000 0.0000 0.6257 1 ]
agm004963479
I6InK2Sm
data_[K6Sm3In3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6798] _cell_length_b [8.6798] _cell_length_c [22.6043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [K2SmInI6] _chemical_formula_sum '[K6 Sm3 In3 I18]' _cell_volume [1474.8263] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.4722 1 K K1 3 0.0000 0.0000 0.9821 1 Sm Sm2 3 0.0000 0.0000 0.6754 1 In In3 3 0.0000 0.0000 0.1830 1 I I4 9 0.0154 0.3936 0.4174 1 I I5 9 0.0618 0.6926 0.2578 1 ]
oqmd-3496825
Ba4Cu3Ge20
data_[Ba8Cu6Ge40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [10.7764] _cell_length_b [10.7764] _cell_length_c [10.7764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ba4Cu3Ge20] _chemical_formula_sum '[Ba8 Cu6 Ge40]' _cell_volume [1251.4848] _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 6 0.0000 0.5000 0.2500 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.2500 0.5000 1 Ge Ge3 24 0.0000 0.1195 0.3168 1 Ge Ge4 16 0.1830 0.1830 0.1830 1 ]
agm003593215
Ga4NdNi4
data_[Nd2Ga8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.1942] _cell_length_b [8.1942] _cell_length_c [4.4999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Nd(GaNi)4] _chemical_formula_sum '[Nd2 Ga8 Ni8]' _cell_volume [302.1499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.1083 0.6170 0.5000 1 Ni Ni2 8 0.1838 0.3110 0.5000 1 ]
agm003681346
Pm5SmY8
data_[Pm10Sm2Y16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.6366] _cell_length_b [9.6366] _cell_length_c [10.2268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Pm5SmY8] _chemical_formula_sum '[Pm10 Sm2 Y16]' _cell_volume [949.7005] _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 8 0.1100 0.7866 0.0763 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Sm Sm2 2 0.0000 0.5000 0.7500 1 Y Y3 8 0.0719 0.6766 0.4019 1 Y Y4 8 0.0835 0.8236 0.7466 1 ]
oqmd-2033514
Ba3ErO9Ru2
data_[Ba6Er2Ru4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8785] _cell_length_b [5.8785] _cell_length_c [14.4037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba3ErRu2O9] _chemical_formula_sum '[Ba6 Er2 Ru4 O18]' _cell_volume [431.0579] _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 0.3333 0.6667 0.5934 1 Ba Ba1 2 0.0000 0.0000 0.2500 1 Er Er2 2 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.3333 0.6667 0.1643 1 O O4 12 0.1752 0.3504 0.0871 1 O O5 6 0.0150 0.5075 0.2500 1 ]
agm003752206
Bi4PaPb
data_[Pa1Bi4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7040] _cell_length_b [5.7040] _cell_length_c [6.7490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaBi4Pb] _chemical_formula_sum '[Pa1 Bi4 Pb1]' _cell_volume [219.5791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.5000 0.2658 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
agm002211923
Br3FeSm3
data_[Sm3Fe1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8726] _cell_length_b [5.8726] _cell_length_c [5.8726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm3FeBr3] _chemical_formula_sum '[Sm3 Fe1 Br3]' _cell_volume [202.5325] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.5000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Br Br2 3 0.0000 0.0000 0.5000 1 ]
agm004504651
GaIn2La3Nd3
data_[La3Nd3In2Ga1] 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 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.1864] _cell_length_b [9.1864] _cell_length_c [3.8680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [La3Nd3In2Ga] _chemical_formula_sum '[La3 Nd3 In2 Ga1]' _cell_volume [282.6847] _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 3 0.0000 0.7312 0.5000 1 Nd Nd1 3 0.0000 0.3912 0.0000 1 In In2 2 0.3333 0.6667 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 ]
agm003547507
Bi3HoNd3
data_[Nd6Ho2Bi6] 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 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.7292] _cell_length_b [9.7292] _cell_length_c [6.3970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Nd3HoBi3] _chemical_formula_sum '[Nd6 Ho2 Bi6]' _cell_volume [524.4008] _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 6 0.0749 0.3920 0.7500 1 Ho Ho1 2 0.3333 0.6667 0.2500 1 Bi Bi2 6 0.0479 0.3357 0.2500 1 ]
oqmd-3631761
AsOSTl
data_[Tl2As2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4436] _cell_length_b [4.4436] _cell_length_c [9.1652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TlAsSO] _chemical_formula_sum '[Tl2 As2 S2 O2]' _cell_volume [180.9754] _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 0.0000 0.0000 0.5000 1 As As1 2 0.0000 0.5000 0.0341 1 S S2 2 0.0000 0.5000 0.2749 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm001107599
Gd3NRh
data_[Gd3Rh1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7698] _cell_length_b [4.7698] _cell_length_c [4.7698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Gd3RhN] _chemical_formula_sum '[Gd3 Rh1 N1]' _cell_volume [108.5207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 3 0.0000 0.0000 0.5000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
agm001389575
CeInLuSc
data_[Ce4Lu4Sc4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3928] _cell_length_b [7.3928] _cell_length_c [7.3928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeLuScIn] _chemical_formula_sum '[Ce4 Lu4 Sc4 In4]' _cell_volume [404.0371] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm002800441
Be2SnY
data_[Y4Be8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.4162] _cell_length_b [4.4162] _cell_length_c [16.9570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YBe2Sn] _chemical_formula_sum '[Y4 Be8 Sn4]' _cell_volume [330.7028] _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 0.0000 0.5000 1 Be Be1 8 0.0000 0.2500 0.1250 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
agm004863410
ErScTb4Tm2
data_[Tb4Er1Tm2Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9607] _cell_length_b [4.9607] _cell_length_c [9.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb4ErTm2Sc] _chemical_formula_sum '[Tb4 Er1 Tm2 Sc1]' _cell_volume [242.0153] _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 4 0.0000 0.5000 0.2544 1 Er Er1 1 0.5000 0.5000 0.0000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Tm Tm3 1 0.5000 0.5000 0.5000 1 Sc Sc4 1 0.0000 0.0000 0.5000 1 ]
agm005904894
Nb2S5Ta
data_[Ta4Nb8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [4.5551] _cell_length_b [13.0400] _cell_length_c [13.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [TaNb2S5] _chemical_formula_sum '[Ta4 Nb8 S20]' _cell_volume [784.3544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Nb Nb1 8 0.0000 0.1880 0.5000 1 S S2 16 0.0000 0.1592 0.1167 1 S S3 4 0.0000 0.0000 0.5000 1 ]
agm004958682
ErScSe6Sm2
data_[Sm6Er3Sc3Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.1859] _cell_length_b [7.1859] _cell_length_c [19.1528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Sm2ErScSe6] _chemical_formula_sum '[Sm6 Er3 Sc3 Se18]' _cell_volume [856.4959] _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 3 0.0000 0.0000 0.4799 1 Sm Sm1 3 0.0000 0.0000 0.9815 1 Er Er2 3 0.0000 0.0000 0.1802 1 Sc Sc3 3 0.0000 0.0000 0.6782 1 Se Se4 9 0.0418 0.3422 0.7519 1 Se Se5 9 0.0472 0.6892 0.2542 1 ]
agm004038318
AlSeZn2
data_[Al1Zn2Se1] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6119] _cell_length_b [3.6119] _cell_length_c [6.0009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlZn2Se] _chemical_formula_sum '[Al1 Zn2 Se1]' _cell_volume [78.2844] _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 [ Al Al0 1 0.0000 0.0000 0.5507 1 Zn Zn1 1 0.0000 0.0000 0.1093 1 Zn Zn2 1 0.5000 0.5000 0.1824 1 Se Se3 1 0.5000 0.5000 0.6577 1 ]
agm004588633
Bi2CsO7Pa2
data_[Cs2Pa4Bi4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [24.7185] _cell_length_b [4.3672] _cell_length_c [4.5087] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7480] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsPa2Bi2O7] _chemical_formula_sum '[Cs2 Pa4 Bi4 O14]' _cell_volume [486.1532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0903 0.5000 0.5234 1 Bi Bi2 4 0.2051 0.5000 0.0397 1 O O3 4 0.0869 0.0000 0.5235 1 O O4 4 0.0991 0.5000 0.0268 1 O O5 4 0.1779 0.5000 0.5523 1 O O6 2 0.0000 0.5000 0.5000 1 ]
agm001851053
NPm2
data_[Pm6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6224] _cell_length_b [3.6224] _cell_length_c [18.7647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2N] _chemical_formula_sum '[Pm6 N3]' _cell_volume [213.2423] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2605 1 N N1 3 -0.0000 -0.0000 0.0000 1 ]
oqmd-9245392
AcAs2Yb
data_[Ac1Yb1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Yb 1.1000 1.7500 1.0840 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.5232] _cell_length_b [4.5232] _cell_length_c [6.6924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcYbAs2] _chemical_formula_sum '[Ac1 Yb1 As2]' _cell_volume [118.5783] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.5000 1 Ac Ac1 1 0.6667 0.3333 0.0000 1 As As2 2 0.3333 0.6667 0.2705 1 ]
agm006123318
Hg4PuSm5
data_[Sm5Pu1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7548] _cell_length_b [3.7548] _cell_length_c [19.7912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm5PuHg4] _chemical_formula_sum '[Sm5 Pu1 Hg4]' _cell_volume [279.0265] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.5000 0.5000 0.1134 1 Sm Sm1 2 0.5000 0.5000 0.3066 1 Sm Sm2 1 0.5000 0.5000 0.5000 1 Pu Pu3 1 0.0000 0.0000 0.0000 1 Hg Hg4 2 0.0000 0.0000 0.2066 1 Hg Hg5 2 0.0000 0.0000 0.4035 1 ]
agm003817553
Be2BrTl
data_[Be8Tl4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2221] _cell_length_b [7.2221] _cell_length_c [7.2221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Be2TlBr] _chemical_formula_sum '[Be8 Tl4 Br4]' _cell_volume [376.7013] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
agm001997685
GdPtSr2
data_[Sr6Gd3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0098] _cell_length_b [4.0098] _cell_length_c [33.7578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2GdPt] _chemical_formula_sum '[Sr6 Gd3 Pt3]' _cell_volume [470.0506] _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 [ Sr Sr0 6 0.0000 0.0000 0.1119 1 Gd Gd1 3 0.0000 0.0000 0.0000 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
agm003559707
NdSb4Y3
data_[Nd1Y3Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.2559] _cell_length_b [6.2559] _cell_length_c [6.2559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdY3Sb4] _chemical_formula_sum '[Nd1 Y3 Sb4]' _cell_volume [244.8296] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Y Y1 3 0.0000 0.5000 0.5000 1 Sb Sb2 3 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
agm003834290
AlSbZr2
data_[Zr4Al2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0858] _cell_length_b [3.9120] _cell_length_c [10.6737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Zr2AlSb] _chemical_formula_sum '[Zr4 Al2 Sb2]' _cell_volume [170.6031] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0282 1 Zr Zr1 2 0.5000 0.0000 0.7339 1 Al Al2 2 0.0000 0.0000 0.2844 1 Sb Sb3 2 0.5000 0.0000 0.4576 1 ]
agm001649702
CoMo2NRu
data_[Co1Mo2Ru1N1] 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 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0856] _cell_length_b [4.0856] _cell_length_c [3.7739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoMo2RuN] _chemical_formula_sum '[Co1 Mo2 Ru1 N1]' _cell_volume [62.9945] _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 Ru Ru2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm003344655
In2Li5Mg3
data_[Li20Mg12In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [10.0720] _cell_length_b [15.6159] _cell_length_c [5.4711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Li5Mg3In2] _chemical_formula_sum '[Li20 Mg12 In8]' _cell_volume [860.5066] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.1766 0.2500 1 Li Li1 8 0.0613 0.3265 0.0000 1 Li Li2 4 0.0000 0.5000 0.2500 1 Mg Mg3 8 0.2249 0.3156 0.5000 1 Mg Mg4 4 0.0000 0.0000 0.2500 1 In In5 8 0.2410 0.0651 0.5000 1 ]
agm003931230
CdP2Sb
data_[Cd2Sb2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2010] _cell_length_b [3.9634] _cell_length_c [14.0427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CdSbP2] _chemical_formula_sum '[Cd2 Sb2 P4]' _cell_volume [178.1606] _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 0.2882 1 Sb Sb1 2 0.0000 0.0000 0.4498 1 P P2 2 0.0000 0.0000 0.0769 1 P P3 2 0.0000 0.5000 0.6850 1 ]
oqmd-4979557
OsSc2Zn
data_[Sc8Zn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4656] _cell_length_b [6.4656] _cell_length_c [6.4656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc2ZnOs] _chemical_formula_sum '[Sc8 Zn4 Os4]' _cell_volume [270.2817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
agm003879242
AuCl3
data_[Au2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.6509] _cell_length_b [5.6509] _cell_length_c [5.6509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [AuCl3] _chemical_formula_sum '[Au2 Cl6]' _cell_volume [180.4510] _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 [ Au Au0 2 0.0000 0.0000 0.0000 1 Cl Cl1 6 0.0000 0.0000 0.5000 1 ]
agm003024523
Ag2Ga2Ti
data_[Ti2Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7976] _cell_length_b [7.7976] _cell_length_c [2.8661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti(GaAg)2] _chemical_formula_sum '[Ti2 Ga4 Ag4]' _cell_volume [174.2622] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.1756 0.6756 0.5000 1 Ag Ag2 4 0.1263 0.3737 0.0000 1 ]
agm004809166
DyIn4PrTm2
data_[Pr3Dy3Tm6In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3364] _cell_length_b [5.3364] _cell_length_c [26.2388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrDy(TmIn2)2] _chemical_formula_sum '[Pr3 Dy3 Tm6 In12]' _cell_volume [647.0947] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Dy Dy1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 6 0.0000 0.0000 0.2496 1 In In3 6 0.0000 0.0000 0.1266 1 In In4 6 0.0000 0.0000 0.3769 1 ]
agm003656786
Nb4STe5
data_[Nb8Te10S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0769] _cell_length_b [3.6335] _cell_length_c [7.9800] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb4Te5S] _chemical_formula_sum '[Nb8 Te10 S2]' _cell_volume [484.8333] _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 [ Nb Nb0 4 0.0027 0.0000 0.1986 1 Nb Nb1 4 0.1417 0.5000 0.0820 1 Te Te2 4 0.1644 0.0000 0.3548 1 Te Te3 4 0.1750 0.0000 0.8303 1 Te Te4 2 0.0000 0.5000 0.5000 1 S S5 2 0.0000 0.5000 0.0000 1 ]
oqmd-9856599
GdLaPt4Sn2
data_[La1Gd1Sn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6138] _cell_length_b [4.6138] _cell_length_c [9.3234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaGd(SnPt2)2] _chemical_formula_sum '[La1 Gd1 Sn2 Pt4]' _cell_volume [171.8812] _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 0.6667 0.3333 0.5000 1 Gd Gd1 1 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.3333 0.6667 0.2441 1 Pt Pt3 2 0.0000 0.0000 0.3301 1 Pt Pt4 2 0.6667 0.3333 0.1570 1 ]