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oqmd-5648609
Pb2Rh3Sb
data_[Sb4Rh12Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.1578] _cell_length_b [7.0477] _cell_length_c [5.7602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SbRh3Pb2] _chemical_formula_sum '[Sb4 Rh12 Pb8]' _cell_volume [493.5622] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 4 0.0000 0.3186 0.2500 1 Rh Rh1 8 0.1491 0.5000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 Pb Pb3 8 0.1737 0.1622 0.7500 1 ]
agm001461903
FeInOs2Sr
data_[Sr1In1Fe1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6226] _cell_length_b [4.6226] _cell_length_c [4.8296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrInFeOs2] _chemical_formula_sum '[Sr1 In1 Fe1 Os2]' _cell_volume [103.2017] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Os Os3 2 0.0000 0.5000 0.0000 1 ]
agm002862852
Na2RhRu
data_[Na8Ru4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9792] _cell_length_b [7.9792] _cell_length_c [4.9003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2RuRh] _chemical_formula_sum '[Na8 Ru4 Rh4]' _cell_volume [311.9919] _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 0.2391 0.2500 0.1250 1 Ru Ru1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
agm002162083
Mn3Tc
data_[Mn6Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.1283] _cell_length_b [5.1283] _cell_length_c [4.1263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn3Tc] _chemical_formula_sum '[Mn6 Tc2]' _cell_volume [93.9821] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 6 0.1624 0.3249 0.7500 1 Tc Tc1 2 0.3333 0.6667 0.2500 1 ]
agm005492701
FeSc
data_[Sc4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.0968] _cell_length_b [5.0968] _cell_length_c [5.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [ScFe] _chemical_formula_sum '[Sc4 Fe4]' _cell_volume [132.4003] _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 0.0935 0.0935 0.0935 1 Fe Fe1 4 0.1014 0.6014 0.8986 1 ]
agm005466266
P2Ru
data_[P4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3099] _cell_length_b [4.3099] _cell_length_c [5.1265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [P2Ru] _chemical_formula_sum '[P4 Ru2]' _cell_volume [82.4687] _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 [ P P0 2 0.0000 0.0000 0.0000 1 P P1 2 0.3333 0.6667 0.2500 1 Ru Ru2 2 0.3333 0.6667 0.7500 1 ]
agm2000125617
Sb2Sr
data_[Sr2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [5.9084] _cell_length_b [20.3197] _cell_length_c [5.3032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [SrSb2] _chemical_formula_sum '[Sr2 Sb4]' _cell_volume [636.6867] _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 0.5000 1 Sb Sb1 4 0.2500 0.3691 0.7500 1 ]
agm001524552
BiHI2La
data_[La1Bi1H1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4366] _cell_length_b [6.4366] _cell_length_c [4.0324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaBiHI2] _chemical_formula_sum '[La1 Bi1 H1 I2]' _cell_volume [167.0587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 H H2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
oqmd-1925659
B2Co2O5
data_[Co4B4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.1403] _cell_length_b [6.1152] _cell_length_c [9.1522] _cell_angle_alpha [103.9287] _cell_angle_beta [90.2164] _cell_angle_gamma [92.6352] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Co2B2O5] _chemical_formula_sum '[Co4 B4 O10]' _cell_volume [170.3835] _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 [ Co Co0 2 0.2364 0.3729 0.1004 1 Co Co1 2 0.2753 0.7842 0.6426 1 B B2 2 0.2996 0.3171 0.6443 1 B B3 2 0.3309 0.8817 0.1700 1 O O4 2 0.2072 0.0933 0.1798 1 O O5 2 0.2224 0.2801 0.4955 1 O O6 2 0.2556 0.5208 0.7443 1 O O7 2 0.2630 0.6966 0.0541 1 O O8 2 0.4483 0.1367 0.6977 1 ]
oqmd-5040536
Cu3RbSe5Sm2
data_[Rb4Sm8Cu12Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [Cmcm] _cell_length_a [4.1805] _cell_length_b [14.6552] _cell_length_c [17.5244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbSm2Cu3Se5] _chemical_formula_sum '[Rb4 Sm8 Cu12 Se20]' _cell_volume [1073.6377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.4369 0.2500 1 Sm Sm1 8 0.0000 0.3086 0.5912 1 Cu Cu2 8 0.0000 0.0846 0.5288 1 Cu Cu3 4 0.0000 0.1595 0.2500 1 Se Se4 8 0.0000 0.0570 0.1144 1 Se Se5 8 0.0000 0.3367 0.0719 1 Se Se6 4 0.0000 0.2595 0.7500 1 ]
agm003663571
La6Pm4Pr
data_[La6Pm4Pr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [11.2761] _cell_length_b [11.2761] _cell_length_c [3.6683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [La6Pm4Pr] _chemical_formula_sum '[La6 Pm4 Pr1]' _cell_volume [403.9357] _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 0.1846 0.3691 0.5000 1 La La1 3 0.5323 0.4677 0.0000 1 Pm Pm2 3 0.3202 0.1601 0.5000 1 Pr Pr3 1 0.0000 0.0000 0.0000 1 Pm Pm4 1 0.3333 0.6667 0.0000 1 ]
agm006019402
CoIn12La4
data_[La8In24Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.5767] _cell_length_b [9.5767] _cell_length_c [9.5767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [La4In12Co] _chemical_formula_sum '[La8 In24 Co2]' _cell_volume [878.3130] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 In In1 12 0.0000 0.0000 0.2731 1 In In2 12 0.0000 0.2500 0.5000 1 Co Co3 2 0.0000 0.0000 0.0000 1 ]
agm005090049
Cl6RbTlU
data_[Rb2U2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.8516] _cell_length_b [7.8516] _cell_length_c [13.1574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbUTlCl6] _chemical_formula_sum '[Rb2 U2 Tl2 Cl12]' _cell_volume [702.4563] _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 0.0000 0.0000 1 U U1 2 0.3333 0.6667 0.7500 1 Tl Tl2 2 0.3333 0.6667 0.2500 1 Cl Cl3 12 0.0566 0.3926 0.6354 1 ]
agm004058954
RuSr2Y
data_[Sr2Y1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5942] _cell_length_b [3.5942] _cell_length_c [9.8704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2YRu] _chemical_formula_sum '[Sr2 Y1 Ru1]' _cell_volume [127.5123] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.3179 1 Y Y1 1 0.5000 0.5000 0.0000 1 Ru Ru2 1 0.5000 0.5000 0.5000 1 ]
agm001093970
MgPm2Pu
data_[Pm8Pu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8450] _cell_length_b [7.8450] _cell_length_c [7.8450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2PuMg] _chemical_formula_sum '[Pm8 Pu4 Mg4]' _cell_volume [482.8151] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 ]
agm004461674
NaRh
data_[Na8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [10.6973] _cell_length_b [10.6973] _cell_length_c [2.8252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaRh] _chemical_formula_sum '[Na8 Rh8]' _cell_volume [323.2895] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2899 0.0000 1 Na Na1 4 0.2682 0.2682 0.5000 1 Rh Rh2 4 0.1265 0.5000 0.5000 1 Rh Rh3 4 0.3362 0.5000 0.0000 1 ]
agm001668130
BrHg2RbSe
data_[Rb1Hg2Se1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4044] _cell_length_b [5.4044] _cell_length_c [7.0411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbHg2SeBr] _chemical_formula_sum '[Rb1 Hg2 Se1 Br1]' _cell_volume [205.6511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
agm001609844
Ca2GaPdTe
data_[Ca2Ga1Te1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5302] _cell_length_b [5.5302] _cell_length_c [4.7480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2GaTePd] _chemical_formula_sum '[Ca2 Ga1 Te1 Pd1]' _cell_volume [145.2092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
agm002189976
DyTc
data_[Dy1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4280] _cell_length_b [3.4280] _cell_length_c [3.4280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyTc] _chemical_formula_sum '[Dy1 Tc1]' _cell_volume [40.2827] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 ]
agm003046865
AuBeSb
data_[Be2Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.0754] _cell_length_b [3.0754] _cell_length_c [11.9751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [BeSbAu] _chemical_formula_sum '[Be2 Sb2 Au2]' _cell_volume [113.2607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.5523 1 Sb Sb1 2 0.5000 0.5000 0.1379 1 Au Au2 2 0.0000 0.5000 0.3530 1 ]
agm004874208
BiCuO8Re2
data_[Cu2Re4Bi2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 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 [11.0913] _cell_length_b [5.3467] _cell_length_c [6.3286] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4614] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CuRe2BiO8] _chemical_formula_sum '[Cu2 Re4 Bi2 O16]' _cell_volume [346.8249] _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 [ Re Re0 4 0.1991 0.5000 0.1657 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.5000 1 O O3 8 0.1070 0.2593 0.2417 1 O O4 4 0.1336 0.0000 0.6587 1 O O5 4 0.1749 0.5000 0.8679 1 ]
oqmd-9433437
Al4Au4Na3
data_[Na6Al8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3151] _cell_length_b [7.3890] _cell_length_c [13.8395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Na3(AlAu)4] _chemical_formula_sum '[Na6 Al8 Au8]' _cell_volume [441.2618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.1125 1 Na Na1 2 0.0000 0.5000 0.0000 1 Al Al2 8 0.0000 0.1943 0.3192 1 Au Au3 4 0.0000 0.2877 0.5000 1 Au Au4 4 0.0000 0.5000 0.2207 1 ]
agm005859056
Dy2PrSn9
data_[Pr1Dy2Sn9] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7189] _cell_length_b [4.7189] _cell_length_c [14.3553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrDy2Sn9] _chemical_formula_sum '[Pr1 Dy2 Sn9]' _cell_volume [319.6618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.3341 1 Sn Sn2 4 0.0000 0.5000 0.1715 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Sn Sn4 2 0.5000 0.5000 0.3360 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 ]
agm005985324
HgSm3Y4
data_[Sm3Y4Hg1] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6095] _cell_length_b [3.6095] _cell_length_c [19.2134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm3Y4Hg] _chemical_formula_sum '[Sm3 Y4 Hg1]' _cell_volume [250.3246] _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 0.2357 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Y Y2 2 0.0000 0.0000 0.1034 1 Y Y3 2 0.0000 0.0000 0.3676 1 Hg Hg4 1 0.5000 0.5000 0.0000 1 ]
agm004190924
AgPtSc2
data_[Sc4Ag2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0868] _cell_length_b [4.0868] _cell_length_c [8.8813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Sc2AgPt] _chemical_formula_sum '[Sc4 Ag2 Pt2]' _cell_volume [148.3343] _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 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.7500 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.2500 1 ]
agm003389735
AcLa2Pr2
data_[Ac2La4Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9125] _cell_length_b [5.9125] _cell_length_c [13.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ac(LaPr)2] _chemical_formula_sum '[Ac2 La4 Pr4]' _cell_volume [397.3682] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.3333 0.6667 0.6104 1 Ac Ac1 2 0.0000 0.0000 0.2500 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Pr Pr3 2 0.3333 0.6667 0.2500 1 ]
agm004596386
Br3RhSi2Sm6
data_[Sm12Si4Rh2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8712] _cell_length_b [4.1404] _cell_length_c [8.9066] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4817] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6Si2RhBr3] _chemical_formula_sum '[Sm12 Si4 Rh2 Br6]' _cell_volume [670.6619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0077 0.0000 0.2203 1 Sm Sm1 4 0.1523 0.5000 0.1077 1 Sm Sm2 4 0.1761 0.5000 0.5652 1 Si Si3 4 0.1653 0.0000 0.3388 1 Rh Rh4 2 0.0000 0.5000 0.0000 1 Br Br5 4 0.1738 0.0000 0.8356 1 Br Br6 2 0.0000 0.5000 0.5000 1 ]
agm003486368
Ag2Cl6Tl
data_[Tl2Ag4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6749] _cell_length_b [6.3592] _cell_length_c [12.8892] _cell_angle_alpha [90.0000] _cell_angle_beta [116.7923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tl(AgCl3)2] _chemical_formula_sum '[Tl2 Ag4 Cl12]' _cell_volume [488.3759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.5000 0.0000 0.5000 1 Ag Ag1 4 0.1775 0.5343 0.1778 1 Cl Cl2 4 0.1354 0.6914 0.8156 1 Cl Cl3 4 0.2067 0.2259 0.5267 1 Cl Cl4 4 0.4653 0.7406 0.6487 1 ]
agm2000085915
CdIn3Te3
data_[Cd1In3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.0432] _cell_length_b [7.8370] _cell_length_c [18.9747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [97.1809] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cd(InTe)3] _chemical_formula_sum '[Cd1 In3 Te3]' _cell_volume [1039.1424] _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 [ Cd Cd0 1 0.7358 0.6158 0.5165 1 In In1 1 0.0748 0.7745 0.4075 1 In In2 1 0.3727 0.9227 0.6169 1 In In3 1 0.8583 0.0481 0.4675 1 Te Te4 1 0.4619 0.8307 0.4634 1 Te Te5 1 0.9002 0.4062 0.4232 1 Te Te6 1 0.9108 0.8761 0.6050 1 ]
agm003423990
Hg2PmPr3
data_[Pm4Pr12Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.4808] _cell_length_b [15.0250] _cell_length_c [7.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [PmPr3Hg2] _chemical_formula_sum '[Pm4 Pr12 Hg8]' _cell_volume [858.9602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.2280 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Pr Pr2 4 0.0000 0.5000 0.2500 1 Hg Hg3 8 0.2020 0.3617 0.5000 1 ]
oqmd-9986128
Er4HoNi2Te2Tm2
data_[Ho2Er8Tm4Ni4Te4] 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 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8232] _cell_length_b [15.4592] _cell_length_c [9.4729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [HoEr4Tm2(NiTe)2] _chemical_formula_sum '[Ho2 Er8 Tm4 Ni4 Te4]' _cell_volume [559.8782] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.6812 1 Er Er1 4 0.0000 0.1332 0.2642 1 Er Er2 4 0.0000 0.3146 0.0604 1 Tm Tm3 4 0.0000 0.3535 0.4115 1 Ni Ni4 4 0.0000 0.2375 0.7532 1 Te Te5 2 0.0000 0.0000 0.0185 1 Te Te6 2 0.0000 0.5000 0.9163 1 ]
agm005208214
AuDyRhTh
data_[Dy2Th2Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1529] _cell_length_b [3.9318] _cell_length_c [11.7626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyThRhAu] _chemical_formula_sum '[Dy2 Th2 Rh2 Au2]' _cell_volume [192.0649] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.1489 1 Th Th1 2 0.5000 0.0000 0.8681 1 Rh Rh2 2 0.0000 0.0000 0.3979 1 Au Au3 2 0.5000 0.0000 0.5851 1 ]
agm003457618
Ge2OsTh4
data_[Th16Ge8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.1628] _cell_length_b [9.1628] _cell_length_c [9.5315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Th4Ge2Os] _chemical_formula_sum '[Th16 Ge8 Os4]' _cell_volume [800.2352] _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 [ Th Th0 16 0.0000 0.2014 0.3147 1 Ge Ge1 8 0.0000 0.2500 0.6250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
agm004991642
AsNTe2Th
data_[Th2Te4As2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1250] _cell_length_b [4.1250] _cell_length_c [15.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThTe2AsN] _chemical_formula_sum '[Th2 Te4 As2 N2]' _cell_volume [260.7615] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.5000 0.4249 1 Te Te1 2 0.0000 0.5000 0.0951 1 Te Te2 2 0.0000 0.5000 0.6967 1 As As3 2 0.0000 0.5000 0.8695 1 N N4 2 0.0000 0.0000 0.5000 1 ]
agm005201445
ILaRhTh
data_[La3Th3Rh3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2149] _cell_length_b [4.2149] _cell_length_c [24.9034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaThRhI] _chemical_formula_sum '[La3 Th3 Rh3 I3]' _cell_volume [383.1471] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.6421 1 Th Th1 3 0.0000 0.0000 0.8537 1 Rh Rh2 3 0.0000 0.0000 0.2422 1 I I3 3 0.0000 0.0000 0.4149 1 ]
agm004733167
Cs4La3MgTe8
data_[Cs12La9Mg3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3986] _cell_length_b [9.3986] _cell_length_c [26.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs4La3MgTe8] _chemical_formula_sum '[Cs12 La9 Mg3 Te24]' _cell_volume [2054.1087] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 9 0.0000 0.5000 0.5000 1 Cs Cs1 3 -0.0000 -0.0000 0.5000 1 La La2 9 0.0000 0.5000 0.0000 1 Mg Mg3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0124 0.5062 0.7301 1 Te Te5 6 0.0000 0.0000 0.2670 1 ]
agm005616281
Ag3Au2Zn6
data_[Zn12Ag6Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7312] _cell_length_b [2.8687] _cell_length_c [10.5102] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3048] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn6Ag3Au2] _chemical_formula_sum '[Zn12 Ag6 Au4]' _cell_volume [377.6665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0181 0.0000 0.2490 1 Zn Zn1 4 0.1201 0.5000 0.1059 1 Zn Zn2 4 0.1595 0.5000 0.6786 1 Ag Ag3 4 0.1762 0.5000 0.4017 1 Ag Ag4 2 0.0000 0.0000 0.5000 1 Au Au5 4 0.1661 0.0000 0.9035 1 ]
oqmd-3419678
Bi2CrTe
data_[Cr4Bi8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3029] _cell_length_b [7.3029] _cell_length_c [7.3029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrBi2Te] _chemical_formula_sum '[Cr4 Bi8 Te4]' _cell_volume [389.4728] _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 [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.2500 0.2500 0.2500 1 Te Te3 4 0.2500 0.2500 0.7500 1 ]
oqmd-9233147
Cu2Te
data_[Cu48Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [8.2167] _cell_length_b [8.2167] _cell_length_c [23.8375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Cu2Te] _chemical_formula_sum '[Cu48 Te24]' _cell_volume [1393.7404] _cell_formula_units_Z [24] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0020 0.5010 0.7967 1 Cu Cu1 3 0.0073 0.5036 0.6958 1 Cu Cu2 3 0.1656 0.3311 0.7446 1 Cu Cu3 3 0.1671 0.3342 0.9971 1 Cu Cu4 3 0.1701 0.3402 0.2430 1 Cu Cu5 3 0.3164 0.1582 0.1784 1 Cu Cu6 3 0.3338 0.1669 0.0604 1 Cu Cu7 3 0.3340 0.1670 0.7597 1 Cu Cu8 3 0.3348 0.1674 0.9543 1 Cu Cu9 3 0.3666 0.1833 0.4680 1 Cu Cu10 3 0.5006 0.0011 0.0136 1 Cu Cu11 3 0.5158 0.0316 0.2350 1 Cu Cu12 1 0.0000 0.0000 0.0123 1 Cu Cu13 1 0.0000 0.0000 0.2295 1 Cu Cu14 1 0.0000 0.0000 0.3322 1 Cu Cu15 1 0.0000 0.0000 0.6960 1 Cu Cu16 1 0.0000 0.0000 0.7974 1 Cu Cu17 1 0.3333 0.6667 0.0555 1 Cu Cu18 1 0.3333 0.6667 0.1824 1 Cu Cu19 1 0.3333 0.6667 0.7561 1 Cu Cu20 1 0.3333 0.6667 0.9512 1 Cu Cu21 1 0.6667 0.3333 0.0007 1 Cu Cu22 1 0.6667 0.3333 0.1740 1 Cu Cu23 1 0.6667 0.3333 0.7412 1 Te Te24 3 0.0005 0.5003 0.5283 1 Te Te25 3 0.0095 0.5048 0.1233 1 Te Te26 3 0.0118 0.5059 0.4123 1 Te Te27 3 0.3381 0.1691 0.6475 1 Te Te28 3 0.3477 0.1738 0.2957 1 Te Te29 3 0.5011 0.0022 0.9030 1 Te Te30 1 0.0000 0.0000 0.1207 1 Te Te31 1 0.0000 0.0000 0.4387 1 Te Te32 1 0.0000 0.0000 0.5607 1 Te Te33 1 0.0000 0.0000 0.9035 1 Te Te34 1 0.3333 0.6667 0.2944 1 Te Te35 1 0.3333 0.6667 0.6445 1 ]
agm2000085476
Ag2AuBr3
data_[Ag4Au2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2711] _cell_length_b [9.1077] _cell_length_c [18.5976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ag2AuBr3] _chemical_formula_sum '[Ag4 Au2 Br6]' _cell_volume [1400.9783] _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 [ Ag Ag0 4 0.4195 0.1639 0.5279 1 Au Au1 2 0.1505 0.5000 0.4373 1 Br Br2 4 0.1450 0.2313 0.4380 1 Br Br3 2 0.3201 0.0000 0.6308 1 ]
agm001268190
GaHgLu
data_[Lu1Ga1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6133] _cell_length_b [4.6133] _cell_length_c [3.4949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LuGaHg] _chemical_formula_sum '[Lu1 Ga1 Hg1]' _cell_volume [64.4162] _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 [ Lu Lu0 1 0.3333 0.6667 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.6667 0.3333 0.5000 1 ]
agm006084084
AlLi6Mg4
data_[Li12Mg8Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.5497] _cell_length_b [8.3094] _cell_length_c [7.2938] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8692] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li6Mg4Al] _chemical_formula_sum '[Li12 Mg8 Al2]' _cell_volume [442.2434] _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 0.1921 0.3109 0.9900 1 Li Li1 4 0.4116 0.3184 0.6907 1 Li Li2 2 0.3106 0.5000 0.3285 1 Li Li3 2 0.3992 0.0000 0.1775 1 Mg Mg4 4 0.1307 0.1894 0.3711 1 Mg Mg5 2 0.0643 0.5000 0.5971 1 Mg Mg6 2 0.2458 0.0000 0.7659 1 Al Al7 2 0.0113 0.0000 0.0273 1 ]
agm003287242
O3Pd2
data_[Pd6O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.6262] _cell_length_b [5.6262] _cell_length_c [7.6599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pd2O3] _chemical_formula_sum '[Pd6 O9]' _cell_volume [209.9799] _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 [ Pd Pd0 3 0.0000 0.0000 0.1159 1 Pd Pd1 3 0.0000 0.0000 0.4999 1 O O2 9 0.0233 0.5117 0.9600 1 ]
agm001021573
CdHSe
data_[Cd2H2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.4573] _cell_length_b [4.4610] _cell_length_c [8.6482] _cell_angle_alpha [88.9212] _cell_angle_beta [86.9918] _cell_angle_gamma [60.0902] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CdHSe] _chemical_formula_sum '[Cd2 H2 Se2]' _cell_volume [148.8453] _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 0.3199 0.8354 0.1270 1 H H1 2 0.0883 0.4367 0.4827 1 Se Se2 2 0.3557 0.8292 0.7923 1 ]
agm002309568
DyRhSn4
data_[Dy2Sn8Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.6156] _cell_length_b [4.4780] _cell_length_c [8.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [DySn4Rh] _chemical_formula_sum '[Dy2 Sn8 Rh2]' _cell_volume [294.1397] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.2500 0.0000 0.6003 1 Sn Sn1 4 0.0524 0.5000 0.3307 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Sn Sn3 2 0.2500 0.5000 0.9045 1 Rh Rh4 2 0.2500 0.0000 0.2833 1 ]
agm2000118989
Ga5Zn6
data_[Zn6Ga5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.1382] _cell_length_b [15.0000] _cell_length_c [9.0112] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9418] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Zn6Ga5] _chemical_formula_sum '[Zn6 Ga5]' _cell_volume [961.2699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.1058 0.5000 0.7118 1 Zn Zn1 1 0.2025 0.5000 0.9821 1 Zn Zn2 1 0.2991 0.5000 0.2507 1 Zn Zn3 1 0.5692 0.5000 0.0730 1 Zn Zn4 1 0.8378 0.5000 0.8952 1 Zn Zn5 1 0.9342 0.5000 0.1652 1 Ga Ga6 1 0.0271 0.5000 0.4370 1 Ga Ga7 1 0.3833 0.5000 0.5254 1 Ga Ga8 1 0.4685 0.5000 0.8007 1 Ga Ga9 1 0.6627 0.5000 0.3468 1 Ga Ga10 1 0.7478 0.5000 0.6216 1 ]
oqmd-2917053
FeSmZn
data_[Sm4Zn4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6251] _cell_length_b [6.6251] _cell_length_c [6.6251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmZnFe] _chemical_formula_sum '[Sm4 Zn4 Fe4]' _cell_volume [290.7846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
agm005098017
BaBeCuH6
data_[Ba1Be1Cu1H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4716] _cell_length_b [4.9356] _cell_length_c [5.0935] _cell_angle_alpha [91.5028] _cell_angle_beta [97.1383] _cell_angle_gamma [113.2989] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaBeCuH6] _chemical_formula_sum '[Ba1 Be1 Cu1 H6]' _cell_volume [102.0963] _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 0.0546 0.9814 0.9701 1 Be Be1 1 0.7280 0.3613 0.3955 1 Cu Cu2 1 0.2731 0.5882 0.5868 1 H H3 1 0.3932 0.5938 0.8963 1 H H4 1 0.4117 0.3709 0.4182 1 H H5 1 0.5283 0.9241 0.5781 1 H H6 1 0.6867 0.2176 0.1414 1 H H7 1 0.9265 0.2901 0.6155 1 H H8 1 0.9978 0.6728 0.3982 1 ]
agm001833213
PmSnTm
data_[Pm2Tm2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3419] _cell_length_b [3.3419] _cell_length_c [17.4022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PmTmSn] _chemical_formula_sum '[Pm2 Tm2 Sn2]' _cell_volume [194.3587] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.9551 1 Tm Tm1 2 0.0000 0.0000 0.7595 1 Sn Sn2 2 0.0000 0.0000 0.1354 1 ]
agm003380507
Ag4Cd4Sr3
data_[Sr6Cd8Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1550] _cell_length_b [4.8278] _cell_length_c [30.0020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr3(CdAg)4] _chemical_formula_sum '[Sr6 Cd8 Ag8]' _cell_volume [601.8271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1443 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.4052 1 Cd Cd3 4 0.0000 0.5000 0.2562 1 Ag Ag4 4 0.0000 0.0000 0.3115 1 Ag Ag5 4 0.0000 0.5000 0.4531 1 ]
agm005559488
La2Ni3Pm2
data_[La4Pm4Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8442] _cell_length_b [4.3638] _cell_length_c [5.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pm2Ni3] _chemical_formula_sum '[La4 Pm4 Ni6]' _cell_volume [349.2242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1351 0.5000 0.2109 1 Pm Pm1 4 0.1141 0.0000 0.6847 1 Ni Ni2 4 0.2395 0.5000 0.8443 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 ]
agm003549479
BaHg3Na3
data_[Ba6Na18Hg18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.1099] _cell_length_b [8.1099] _cell_length_c [23.2641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba(NaHg)3] _chemical_formula_sum '[Ba6 Na18 Hg18]' _cell_volume [1325.0887] _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 [ Ba Ba0 6 0.0000 0.0000 0.3426 1 Na Na1 18 0.0453 0.4368 0.8700 1 Hg Hg2 18 0.0014 0.7748 0.9368 1 ]
agm002731499
SSbSr2
data_[Sr8Sb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8411] _cell_length_b [7.8411] _cell_length_c [7.8411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2SbS] _chemical_formula_sum '[Sr8 Sb4 S4]' _cell_volume [482.1013] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm001138306
AuInRb2
data_[Rb2In1Au1] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0414] _cell_length_b [4.0414] _cell_length_c [9.7796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2InAu] _chemical_formula_sum '[Rb2 In1 Au1]' _cell_volume [159.7267] _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 0.0000 0.2158 1 In In1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.5000 0.5000 0.0000 1 ]
agm004985708
AlO6Pm2Y
data_[Pm2Y1Al1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.3681] _cell_length_b [5.3681] _cell_length_c [5.0596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Pm2YAlO6] _chemical_formula_sum '[Pm2 Y1 Al1 O6]' _cell_volume [145.7975] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.9968 1 Y Y1 1 0.5000 0.5000 0.5645 1 Al Al2 1 0.0000 0.0000 0.5991 1 O O3 4 0.2331 0.2331 0.7270 1 O O4 1 0.0000 0.0000 0.2428 1 O O5 1 0.5000 0.5000 0.1386 1 ]
agm003358767
Ni9Th3Ti2
data_[Th6Ti4Ni18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9057] _cell_length_b [9.0967] _cell_length_c [12.7944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Th3Ti2Ni9] _chemical_formula_sum '[Th6 Ti4 Ni18]' _cell_volume [454.5706] _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 4 0.0000 0.0000 0.2852 1 Th Th1 2 0.0000 0.0000 0.0000 1 Ti Ti2 4 0.0000 0.1848 0.5000 1 Ni Ni3 8 0.0000 0.2965 0.1293 1 Ni Ni4 8 0.0000 0.3625 0.3451 1 Ni Ni5 2 0.0000 0.5000 0.0000 1 ]
agm002411325
BCd3F
data_[Cd3B1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5561] _cell_length_b [4.5561] _cell_length_c [4.5561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cd3BF] _chemical_formula_sum '[Cd3 B1 F1]' _cell_volume [94.5784] _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 [ Cd Cd0 3 0.0000 0.0000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
agm006100261
GaLi6Tl5
data_[Li12Tl10Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8083] _cell_length_b [7.0259] _cell_length_c [14.4190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li6Tl5Ga] _chemical_formula_sum '[Li12 Tl10 Ga2]' _cell_volume [487.1100] _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 8 0.0000 0.2433 0.1626 1 Li Li1 4 0.0000 0.2608 0.5000 1 Tl Tl2 4 0.0000 0.0000 0.3336 1 Tl Tl3 4 0.0000 0.5000 0.3364 1 Tl Tl4 2 0.0000 0.5000 0.0000 1 Ga Ga5 2 0.0000 0.0000 0.0000 1 ]
agm004918735
ScSe8SrTm4
data_[Sr3Tm12Sc3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.4369] _cell_length_b [8.4369] _cell_length_c [20.2892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrTm4ScSe8] _chemical_formula_sum '[Sr3 Tm12 Sc3 Se24]' _cell_volume [1250.7148] _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 3 0.0000 0.0000 0.3793 1 Tm Tm1 9 0.1698 0.3396 0.8328 1 Tm Tm2 3 0.0000 0.0000 0.6234 1 Sc Sc3 3 0.0000 0.0000 0.0020 1 Se Se4 9 0.0441 0.5220 0.7520 1 Se Se5 9 0.1783 0.3567 0.5820 1 Se Se6 3 0.0000 0.0000 0.2375 1 Se Se7 3 0.0000 0.0000 0.7574 1 ]
agm005669681
Ac2Er5Tb6
data_[Ac4Tb12Er10] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.9002] _cell_length_b [20.2715] _cell_length_c [3.6421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ac2Tb6Er5] _chemical_formula_sum '[Ac4 Tb12 Er10]' _cell_volume [878.6064] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0589 0.0751 0.0000 1 Tb Tb1 4 0.0760 0.3626 0.0000 1 Ac Ac2 4 0.1607 0.7788 0.0000 1 Tb Tb3 4 0.1810 0.6180 0.5000 1 Er Er4 4 0.1005 0.2179 0.5000 1 Er Er5 4 0.2003 0.9476 0.5000 1 Er Er6 2 0.0000 0.5000 0.5000 1 ]
agm005127956
BiHgSm2
data_[Sm6Hg3Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3194] _cell_length_b [4.3194] _cell_length_c [24.1151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sm2HgBi] _chemical_formula_sum '[Sm6 Hg3 Bi3]' _cell_volume [389.6494] _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 0.0807 1 Sm Sm1 3 0.0000 0.0000 0.2529 1 Hg Hg2 3 0.0000 0.0000 0.4991 1 Bi Bi3 3 0.0000 0.0000 0.6674 1 ]
agm003000868
MoNa2Y2
data_[Na4Y4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4299] _cell_length_b [7.4299] _cell_length_c [4.6454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Y2Mo] _chemical_formula_sum '[Na4 Y4 Mo2]' _cell_volume [256.4396] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1190 0.3810 0.0000 1 Y Y1 4 0.1991 0.6991 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 ]
agm003142040
HgI3Sc
data_[Sc4Hg4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9629] _cell_length_b [7.3479] _cell_length_c [11.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ScHgI3] _chemical_formula_sum '[Sc4 Hg4 I12]' _cell_volume [706.4539] _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 0.2524 0.1103 0.4258 1 Hg Hg1 4 0.1379 0.6639 0.0481 1 I I2 4 0.0298 0.0629 0.8227 1 I I3 4 0.3091 0.2308 0.1879 1 I I4 4 0.4079 0.7257 0.9263 1 ]
agm004647933
As6Ce2ErSc3
data_[Ce4Er2Sc6As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9915] _cell_length_b [12.1076] _cell_length_c [6.9424] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Er(ScAs2)3] _chemical_formula_sum '[Ce4 Er2 Sc6 As12]' _cell_volume [553.5502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3336 0.0000 1 Er Er1 2 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.1675 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.5000 1 As As4 8 0.2462 0.3348 0.7338 1 As As5 4 0.2408 0.0000 0.7320 1 ]
agm005106060
BaCePt2
data_[Ba3Ce3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1880] _cell_length_b [4.1880] _cell_length_c [22.8878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaCePt2] _chemical_formula_sum '[Ba3 Ce3 Pt6]' _cell_volume [347.6502] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.4967 1 Ce Ce1 3 0.0000 0.0000 0.6684 1 Pt Pt2 3 0.0000 0.0000 0.0694 1 Pt Pt3 3 0.0000 0.0000 0.2656 1 ]
agm2000063796
BrDyTl2
data_[Dy2Tl4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [18.4048] _cell_length_b [3.5587] _cell_length_c [15.6349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyTl2Br] _chemical_formula_sum '[Dy2 Tl4 Br2]' _cell_volume [1024.0434] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.5000 0.0000 0.7077 1 Tl Tl1 4 0.4075 0.0000 0.0829 1 Br Br2 2 0.5000 0.0000 0.3474 1 ]
agm002496055
BH3Sn
data_[Sn1B1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4730] _cell_length_b [3.4730] _cell_length_c [3.4730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnBH3] _chemical_formula_sum '[Sn1 B1 H3]' _cell_volume [41.8922] _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 [ Sn Sn0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
agm003770887
HoSm6Tm
data_[Sm6Ho1Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0868] _cell_length_b [5.0868] _cell_length_c [10.1646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm6HoTm] _chemical_formula_sum '[Sm6 Ho1 Tm1]' _cell_volume [263.0144] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.5000 0.2507 1 Sm Sm1 1 0.5000 0.5000 0.0000 1 Sm Sm2 1 0.5000 0.5000 0.5000 1 Ho Ho3 1 0.0000 0.0000 0.0000 1 Tm Tm4 1 0.0000 0.0000 0.5000 1 ]
agm001213975
EuMgPt2
data_[Eu1Mg1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8656] _cell_length_b [4.8656] _cell_length_c [3.3391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [EuMgPt2] _chemical_formula_sum '[Eu1 Mg1 Pt2]' _cell_volume [79.0493] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
agm005071522
CoF6RbZn
data_[Rb4Zn4Co4F24] 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 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2230] _cell_length_b [7.2477] _cell_length_c [10.2423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [RbZnCoF6] _chemical_formula_sum '[Rb4 Zn4 Co4 F24]' _cell_volume [536.1855] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2500 0.8727 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 F F3 16 0.1851 0.0368 0.3765 1 F F4 4 0.0000 0.2500 0.1666 1 F F5 4 0.0000 0.2500 0.5570 1 ]
oqmd-5495232
AuSnTbTe3
data_[Tb4Sn4Te12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3095] _cell_length_b [4.4583] _cell_length_c [16.6777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbSnTe3Au] _chemical_formula_sum '[Tb4 Sn4 Te12 Au4]' _cell_volume [766.5647] _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 0.1938 0.7500 0.5341 1 Sn Sn1 4 0.1664 0.2500 0.7829 1 Te Te2 4 0.0241 0.2500 0.6219 1 Te Te3 4 0.1344 0.7500 0.9664 1 Te Te4 4 0.1806 0.2500 0.2049 1 Au Au5 4 0.1241 0.2500 0.4041 1 ]
oqmd-5077849
AsNbOTi
data_[Ti2Nb2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6066] _cell_length_b [3.6066] _cell_length_c [8.5635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TiNbAsO] _chemical_formula_sum '[Ti2 Nb2 As2 O2]' _cell_volume [111.3926] _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 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.8481 1 As As2 2 0.0000 0.5000 0.2790 1 O O3 2 0.0000 0.0000 0.0000 1 ]
oqmd-3097931
AsCuOSm
data_[Sm2Cu2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2744] _cell_length_b [4.2744] _cell_length_c [7.6851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SmCuAsO] _chemical_formula_sum '[Sm2 Cu2 As2 O2]' _cell_volume [140.4093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.8795 1 As As2 2 0.0000 0.5000 0.3019 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004107600
Hg2IrMo
data_[Hg2Mo1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9276] _cell_length_b [4.2076] _cell_length_c [5.7771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Hg2MoIr] _chemical_formula_sum '[Hg2 Mo1 Ir1]' _cell_volume [71.1620] _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 [ Hg Hg0 2 0.0000 0.0000 0.2473 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.0000 1 ]
agm005659408
Ac2AgLi
data_[Li2Ac4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1421] _cell_length_b [5.1798] _cell_length_c [11.9069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LiAc2Ag] _chemical_formula_sum '[Li2 Ac4 Ag2]' _cell_volume [255.4642] _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 0.0000 0.6890 1 Ac Ac1 2 0.0000 0.0000 0.9828 1 Ac Ac2 2 0.5000 0.0000 0.2750 1 Ag Ag3 2 0.5000 0.0000 0.5524 1 ]
agm005076676
O6PaSbY
data_[Y2Pa2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.6242] _cell_length_b [5.6242] _cell_length_c [9.6170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [YPaSbO6] _chemical_formula_sum '[Y2 Pa2 Sb2 O12]' _cell_volume [263.4444] _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 0.3333 0.6667 0.2500 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0190 0.3364 0.6288 1 ]
agm004727504
Li4Np3S8Sm
data_[Li12Sm3Np9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9014] _cell_length_b [7.9014] _cell_length_c [18.4716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4SmNp3S8] _chemical_formula_sum '[Li12 Sm3 Np9 S24]' _cell_volume [998.7049] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.5000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Sm Sm2 3 -0.0000 -0.0000 0.0000 1 Np Np3 9 0.0000 0.5000 0.0000 1 S S4 18 0.0046 0.5023 0.2485 1 S S5 6 0.0000 0.0000 0.2504 1 ]
agm005598593
Br8Li2Pu3
data_[Li8Pu12Br32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [8.4343] _cell_length_b [16.7843] _cell_length_c [11.9153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Li2Pu3Br8] _chemical_formula_sum '[Li8 Pu12 Br32]' _cell_volume [1686.7739] _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 0.1279 0.3840 1 Pu Pu1 8 0.2500 0.1318 0.7500 1 Pu Pu2 4 0.0000 0.0000 0.0000 1 Br Br3 16 0.2493 0.1240 0.5012 1 Br Br4 8 0.0000 0.0008 0.7478 1 Br Br5 8 0.0000 0.2448 0.2454 1 ]
agm003440729
Er2HoY4
data_[Y16Ho4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.7211] _cell_length_b [11.4027] _cell_length_c [11.9814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Y4HoEr2] _chemical_formula_sum '[Y16 Ho4 Er8]' _cell_volume [918.2387] _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 8 0.0000 0.0071 0.8527 1 Y Y1 8 0.2251 0.2500 0.0116 1 Ho Ho2 4 0.2500 0.2500 0.7500 1 Er Er3 4 0.0000 0.0000 0.5000 1 Er Er4 4 0.0000 0.2500 0.2771 1 ]
agm004397314
Mo2ReSe
data_[Re1Mo2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9341] _cell_length_b [4.2441] _cell_length_c [5.1935] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0280] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ReMo2Se] _chemical_formula_sum '[Re1 Mo2 Se1]' _cell_volume [63.2529] _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 [ Re Re0 1 0.3738 0.0000 0.4869 1 Mo Mo1 1 0.7063 0.5000 0.2566 1 Mo Mo2 1 0.9927 0.0000 0.9901 1 Se Se3 1 0.4272 0.5000 0.7664 1 ]
agm003724081
BiMnO3
data_[Mn3Bi3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.6514] _cell_length_b [5.6514] _cell_length_c [7.2175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MnBiO3] _chemical_formula_sum '[Mn3 Bi3 O9]' _cell_volume [199.6303] _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 [ Mn Mn0 3 0.0000 0.0000 0.4369 1 Bi Bi1 3 0.0000 0.0000 0.0205 1 O O2 9 0.0166 0.5083 0.9116 1 ]
agm005667805
CaErTb
data_[Ca4Tb4Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9281] _cell_length_b [3.6315] _cell_length_c [6.2936] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7571] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTbEr] _chemical_formula_sum '[Ca4 Tb4 Er4]' _cell_volume [406.8971] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.0000 0.2501 1 Tb Tb1 4 0.0757 0.0000 0.8584 1 Er Er2 4 0.0769 0.5000 0.3593 1 ]
oqmd-2516520
F4FeSr
data_[Sr1Fe1F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0243] _cell_length_b [3.4624] _cell_length_c [5.0708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrFeF4] _chemical_formula_sum '[Sr1 Fe1 F4]' _cell_volume [88.2095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.0000 1 Fe Fe1 1 0.5000 0.0000 0.5000 1 F F2 2 0.2350 0.0000 0.2155 1 F F3 2 0.3175 0.5000 0.6647 1 ]
oqmd-9163083
NaO6Pd2Tl3
data_[Na1Tl3Pd2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1270] _cell_length_b [6.1270] _cell_length_c [6.5609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaTl3(PdO3)2] _chemical_formula_sum '[Na1 Tl3 Pd2 O6]' _cell_volume [213.2977] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.3333 0.6667 0.7189 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.3333 0.6667 0.2283 1 O O4 6 0.1543 0.3085 0.2426 1 ]
agm001567723
CHgPY2
data_[Y2Hg1P1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0579] _cell_length_b [5.0579] _cell_length_c [3.8099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2HgPC] _chemical_formula_sum '[Y2 Hg1 P1 C1]' _cell_volume [97.4684] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm002835516
Fe2HW
data_[Fe8H4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9212] _cell_length_b [4.9212] _cell_length_c [6.6899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Fe2HW] _chemical_formula_sum '[Fe8 H4 W4]' _cell_volume [162.0196] _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 [ Fe Fe0 8 0.0839 0.2500 0.6250 1 H H1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm002329781
AsBr2Nb2
data_[Nb2As1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9628] _cell_length_b [3.9628] _cell_length_c [9.2284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nb2AsBr2] _chemical_formula_sum '[Nb2 As1 Br2]' _cell_volume [125.5055] _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 2 0.3333 0.6667 0.8814 1 As As1 1 0.0000 0.0000 0.0000 1 Br Br2 2 0.3333 0.6667 0.3100 1 ]
agm001239138
PmTbZn
data_[Tb4Pm4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0920] _cell_length_b [7.0920] _cell_length_c [7.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPmZn] _chemical_formula_sum '[Tb4 Pm4 Zn4]' _cell_volume [356.7069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 ]
agm002968815
Ba2ClPb2
data_[Ba4Pb4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0274] _cell_length_b [9.0274] _cell_length_c [5.2289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Pb2Cl] _chemical_formula_sum '[Ba4 Pb4 Cl2]' _cell_volume [426.1203] _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 0.1860 0.3140 0.0000 1 Pb Pb1 4 0.1114 0.6114 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
agm003710660
SnTb3Tl
data_[Tb12Tl4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7627] _cell_length_b [4.7992] _cell_length_c [8.7790] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8952] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3TlSn] _chemical_formula_sum '[Tb12 Tl4 Sn4]' _cell_volume [705.8623] _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 0.0404 0.0000 0.7855 1 Tb Tb1 4 0.1679 0.0000 0.4452 1 Tb Tb2 4 0.2429 0.5000 0.1658 1 Tl Tl3 4 0.1471 0.5000 0.6694 1 Sn Sn4 4 0.1284 0.0000 0.0942 1 ]
agm003307423
Ce2Hg3Zn2
data_[Ce4Zn4Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5326] _cell_length_b [21.7804] _cell_length_c [3.3599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce2Zn2Hg3] _chemical_formula_sum '[Ce4 Zn4 Hg6]' _cell_volume [331.6895] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1578 0.0000 1 Zn Zn1 4 0.0000 0.2791 0.5000 1 Hg Hg2 4 0.0000 0.4233 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
agm002750783
Bi2SbY
data_[Y4Bi8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8391] _cell_length_b [7.8391] _cell_length_c [7.8391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YBi2Sb] _chemical_formula_sum '[Y4 Bi8 Sb4]' _cell_volume [481.7264] _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 Bi Bi1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
agm003708313
CGaZr3
data_[Zr12Ga4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1128] _cell_length_b [4.5417] _cell_length_c [7.8595] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4341] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr3GaC] _chemical_formula_sum '[Zr12 Ga4 C4]' _cell_volume [382.3746] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1083 0.0000 0.9032 1 Zr Zr1 4 0.1266 0.5000 0.1987 1 Zr Zr2 4 0.1362 0.0000 0.4929 1 Ga Ga3 4 0.1954 0.5000 0.7475 1 C C4 4 0.0998 0.0000 0.1928 1 ]
agm003406331
Ce2Sm2Sn
data_[Ce4Sm4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4254] _cell_length_b [4.4254] _cell_length_c [16.9775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce2Sm2Sn] _chemical_formula_sum '[Ce4 Sm4 Sn2]' _cell_volume [332.4937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.4206 1 Sm Sm1 4 0.0000 0.5000 0.2500 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
agm004670081
As2Ce3PRh8
data_[Ce3As2P1Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4687] _cell_length_b [5.4687] _cell_length_c [9.3809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ce3As2PRh8] _chemical_formula_sum '[Ce3 As2 P1 Rh8]' _cell_volume [242.9664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.3333 0.6667 0.5618 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.0918 1 P P3 1 0.0000 0.0000 0.5000 1 Rh Rh4 6 0.1647 0.3294 0.2904 1 Rh Rh5 2 0.3333 0.6667 0.8283 1 ]
agm004555687
Au2Li2SrZn2
data_[Sr3Li6Zn6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5473] _cell_length_b [4.5473] _cell_length_c [23.7248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLi2(ZnAu)2] _chemical_formula_sum '[Sr3 Li6 Zn6 Au6]' _cell_volume [424.8614] _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 3 0.0000 0.0000 0.0000 1 Li Li1 6 0.0000 0.0000 0.1371 1 Zn Zn2 6 0.0000 0.0000 0.4381 1 Au Au3 6 0.0000 0.0000 0.2449 1 ]
agm001225192
Ce2SiY
data_[Ce2Y1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3666] _cell_length_b [4.3666] _cell_length_c [5.0122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2YSi] _chemical_formula_sum '[Ce2 Y1 Si1]' _cell_volume [95.5683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Si Si2 1 0.0000 0.0000 0.5000 1 ]
agm001194538
CeNd5
data_[Ce2Nd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1693] _cell_length_b [15.4841] _cell_length_c [5.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CeNd5] _chemical_formula_sum '[Ce2 Nd10]' _cell_volume [414.2130] _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 0.0000 1 Nd Nd1 4 0.0000 0.1635 0.5000 1 Nd Nd2 4 0.0000 0.3356 0.0000 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 ]
agm003519889
DyPb2Pd8
data_[Dy2Pd16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.5823] _cell_length_b [12.9830] _cell_length_c [4.9636] _cell_angle_alpha [90.0000] _cell_angle_beta [122.7431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy(Pd4Pb)2] _chemical_formula_sum '[Dy2 Pd16 Pb4]' _cell_volume [410.9833] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5000 1 Pd Pd1 8 0.2097 0.1135 0.1382 1 Pd Pd2 4 0.0000 0.2150 0.5000 1 Pd Pd3 4 0.0774 0.5000 0.3122 1 Pb Pb4 4 0.0000 0.3092 0.0000 1 ]
agm001996707
KNd2O
data_[K3Nd6O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7443] _cell_length_b [3.7443] _cell_length_c [31.0905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KNd2O] _chemical_formula_sum '[K3 Nd6 O3]' _cell_volume [377.4923] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Nd Nd1 6 0.0000 0.0000 0.1241 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]