# generated using pymatgen data_Mo15Pb3Se19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.72418600 _cell_length_b 9.91630000 _cell_length_c 9.92119712 _cell_angle_alpha 61.12735109 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo15Pb3Se19 _chemical_formula_sum 'Mo30 Pb6 Se38' _cell_volume 1699.28318256 _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 Mo Mo0 1 0.75000000 0.48405200 0.34693800 1.0 Mo Mo1 1 0.75000000 0.33887300 0.16979500 1.0 Mo Mo2 1 0.75000000 0.17049400 0.48128100 1.0 Mo Mo3 1 0.25000000 0.51594800 0.65306200 1.0 Mo Mo4 1 0.25000000 0.66112700 0.83020500 1.0 Mo Mo5 1 0.25000000 0.82950600 0.51871900 1.0 Mo Mo6 1 0.63519400 0.49422700 0.18771200 1.0 Mo Mo7 1 0.63516800 0.18998300 0.31145200 1.0 Mo Mo8 1 0.63533100 0.32127200 0.49129500 1.0 Mo Mo9 1 0.13519400 0.50577300 0.81228800 1.0 Mo Mo10 1 0.13516800 0.81001700 0.68854800 1.0 Mo Mo11 1 0.13533100 0.67872800 0.50870500 1.0 Mo Mo12 1 0.36480600 0.50577300 0.81228800 1.0 Mo Mo13 1 0.36483200 0.81001700 0.68854800 1.0 Mo Mo14 1 0.36466900 0.67872800 0.50870500 1.0 Mo Mo15 1 0.86480600 0.49422700 0.18771200 1.0 Mo Mo16 1 0.86483200 0.18998300 0.31145200 1.0 Mo Mo17 1 0.86466900 0.32127200 0.49129500 1.0 Mo Mo18 1 0.55721200 0.83445000 0.15138900 1.0 Mo Mo19 1 0.55548800 0.15240100 0.01678900 1.0 Mo Mo20 1 0.55714200 0.01304100 0.84532900 1.0 Mo Mo21 1 0.05721200 0.16555000 0.84861100 1.0 Mo Mo22 1 0.05548800 0.84759900 0.98321100 1.0 Mo Mo23 1 0.05714200 0.98695900 0.15467100 1.0 Mo Mo24 1 0.44278800 0.16555000 0.84861100 1.0 Mo Mo25 1 0.44451200 0.84759900 0.98321100 1.0 Mo Mo26 1 0.44285800 0.98695900 0.15467100 1.0 Mo Mo27 1 0.94278800 0.83445000 0.15138900 1.0 Mo Mo28 1 0.94451200 0.15240100 0.01678900 1.0 Mo Mo29 1 0.94285800 0.01304100 0.84532900 1.0 Pb Pb30 1 0.61053800 0.65497200 0.66614900 1.0 Pb Pb31 1 0.11053800 0.34502800 0.33385100 1.0 Pb Pb32 1 0.38946200 0.34502800 0.33385100 1.0 Pb Pb33 1 0.88946200 0.65497200 0.66614900 1.0 Pb Pb34 1 0.75000000 0.95634700 0.82611100 1.0 Pb Pb35 1 0.25000000 0.04365300 0.17388900 1.0 Se Se36 1 0.75000000 0.63158300 0.05000700 1.0 Se Se37 1 0.75000000 0.04099800 0.31035800 1.0 Se Se38 1 0.75000000 0.31826700 0.64314300 1.0 Se Se39 1 0.25000000 0.36841700 0.94999300 1.0 Se Se40 1 0.25000000 0.95900200 0.68964200 1.0 Se Se41 1 0.25000000 0.68173300 0.35685700 1.0 Se Se42 1 0.65915800 0.00074500 0.02819000 1.0 Se Se43 1 0.15915800 0.99925500 0.97181000 1.0 Se Se44 1 0.34084200 0.99925500 0.97181000 1.0 Se Se45 1 0.84084200 0.00074500 0.02819000 1.0 Se Se46 1 0.55466200 0.71223500 0.96876100 1.0 Se Se47 1 0.55035000 0.96869700 0.31704000 1.0 Se Se48 1 0.55149000 0.31828100 0.71783600 1.0 Se Se49 1 0.05466200 0.28776500 0.03123900 1.0 Se Se50 1 0.05035000 0.03130300 0.68296000 1.0 Se Se51 1 0.05149000 0.68171900 0.28216400 1.0 Se Se52 1 0.44533800 0.28776500 0.03123900 1.0 Se Se53 1 0.44965000 0.03130300 0.68296000 1.0 Se Se54 1 0.44851000 0.68171900 0.28216400 1.0 Se Se55 1 0.94533800 0.71223500 0.96876100 1.0 Se Se56 1 0.94965000 0.96869700 0.31704000 1.0 Se Se57 1 0.94851000 0.31828100 0.71783600 1.0 Se Se58 1 0.64179000 0.62158600 0.37360800 1.0 Se Se59 1 0.64177100 0.37071700 0.00643100 1.0 Se Se60 1 0.63380400 0.01368700 0.60865300 1.0 Se Se61 1 0.14179000 0.37841400 0.62639200 1.0 Se Se62 1 0.14177100 0.62928300 0.99356900 1.0 Se Se63 1 0.13380400 0.98631300 0.39134700 1.0 Se Se64 1 0.35821000 0.37841400 0.62639200 1.0 Se Se65 1 0.35822900 0.62928300 0.99356900 1.0 Se Se66 1 0.36619600 0.98631300 0.39134700 1.0 Se Se67 1 0.85821000 0.62158600 0.37360800 1.0 Se Se68 1 0.85822900 0.37071700 0.00643100 1.0 Se Se69 1 0.86619600 0.01368700 0.60865300 1.0 Se Se70 1 0.03281700 0.66466200 0.66875500 1.0 Se Se71 1 0.53281700 0.33533800 0.33124500 1.0 Se Se72 1 0.96718300 0.33533800 0.33124500 1.0 Se Se73 1 0.46718300 0.66466200 0.66875500 1.0