# generated using pymatgen data_Tl3Mo15Se19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.76585800 _cell_length_b 9.95673400 _cell_length_c 10.06007168 _cell_angle_alpha 60.77219633 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3Mo15Se19 _chemical_formula_sum 'Tl6 Mo30 Se38' _cell_volume 1727.79128195 _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 1 0.62747600 0.66027600 0.66590200 1.0 Tl Tl1 1 0.12747600 0.33972400 0.33409800 1.0 Tl Tl2 1 0.37252400 0.33972400 0.33409800 1.0 Tl Tl3 1 0.87252400 0.66027600 0.66590200 1.0 Tl Tl4 1 0.75000000 0.94934500 0.81893700 1.0 Tl Tl5 1 0.25000000 0.05065500 0.18106300 1.0 Mo Mo6 1 0.75000000 0.48285100 0.34411200 1.0 Mo Mo7 1 0.75000000 0.33496800 0.17396600 1.0 Mo Mo8 1 0.75000000 0.16403000 0.49168100 1.0 Mo Mo9 1 0.25000000 0.51714900 0.65588800 1.0 Mo Mo10 1 0.25000000 0.66503200 0.82603400 1.0 Mo Mo11 1 0.25000000 0.83597000 0.50831900 1.0 Mo Mo12 1 0.63442100 0.49302400 0.18834800 1.0 Mo Mo13 1 0.63555000 0.19053000 0.31379200 1.0 Mo Mo14 1 0.63506800 0.32337300 0.48955600 1.0 Mo Mo15 1 0.13442100 0.50697600 0.81165200 1.0 Mo Mo16 1 0.13555000 0.80947000 0.68620800 1.0 Mo Mo17 1 0.13506800 0.67662700 0.51044400 1.0 Mo Mo18 1 0.36557900 0.50697600 0.81165200 1.0 Mo Mo19 1 0.36445000 0.80947000 0.68620800 1.0 Mo Mo20 1 0.36493200 0.67662700 0.51044400 1.0 Mo Mo21 1 0.86557900 0.49302400 0.18834800 1.0 Mo Mo22 1 0.86445000 0.19053000 0.31379200 1.0 Mo Mo23 1 0.86493200 0.32337300 0.48955600 1.0 Mo Mo24 1 0.55624300 0.83679900 0.14761300 1.0 Mo Mo25 1 0.55471300 0.14969500 0.01427600 1.0 Mo Mo26 1 0.55739300 0.01319500 0.84125800 1.0 Mo Mo27 1 0.05624300 0.16320100 0.85238700 1.0 Mo Mo28 1 0.05471300 0.85030500 0.98572400 1.0 Mo Mo29 1 0.05739300 0.98680500 0.15874200 1.0 Mo Mo30 1 0.44375700 0.16320100 0.85238700 1.0 Mo Mo31 1 0.44528700 0.85030500 0.98572400 1.0 Mo Mo32 1 0.44260700 0.98680500 0.15874200 1.0 Mo Mo33 1 0.94375700 0.83679900 0.14761300 1.0 Mo Mo34 1 0.94528700 0.14969500 0.01427600 1.0 Mo Mo35 1 0.94260700 0.01319500 0.84125800 1.0 Se Se36 1 0.75000000 0.63219100 0.05036100 1.0 Se Se37 1 0.75000000 0.03739600 0.31953300 1.0 Se Se38 1 0.75000000 0.32300800 0.63756900 1.0 Se Se39 1 0.25000000 0.36780900 0.94963900 1.0 Se Se40 1 0.25000000 0.96260400 0.68046700 1.0 Se Se41 1 0.25000000 0.67699200 0.36243100 1.0 Se Se42 1 0.65875100 0.99800500 0.01515700 1.0 Se Se43 1 0.15875100 0.00199500 0.98484300 1.0 Se Se44 1 0.34124900 0.00199500 0.98484300 1.0 Se Se45 1 0.84124900 0.99800500 0.01515700 1.0 Se Se46 1 0.55426600 0.71382200 0.96870600 1.0 Se Se47 1 0.54966900 0.97514800 0.31133900 1.0 Se Se48 1 0.55277700 0.31272200 0.71503900 1.0 Se Se49 1 0.05426600 0.28617800 0.03129400 1.0 Se Se50 1 0.04966900 0.02485200 0.68866100 1.0 Se Se51 1 0.05277700 0.68727800 0.28496100 1.0 Se Se52 1 0.44573400 0.28617800 0.03129400 1.0 Se Se53 1 0.45033100 0.02485200 0.68866100 1.0 Se Se54 1 0.44722300 0.68727800 0.28496100 1.0 Se Se55 1 0.94573400 0.71382200 0.96870600 1.0 Se Se56 1 0.95033100 0.97514800 0.31133900 1.0 Se Se57 1 0.94722300 0.31272200 0.71503900 1.0 Se Se58 1 0.64210400 0.62400000 0.36198900 1.0 Se Se59 1 0.64246400 0.36265600 0.01459700 1.0 Se Se60 1 0.63107000 0.02244800 0.60515900 1.0 Se Se61 1 0.14210400 0.37600000 0.63801100 1.0 Se Se62 1 0.14246400 0.63734400 0.98540300 1.0 Se Se63 1 0.13107000 0.97755200 0.39484100 1.0 Se Se64 1 0.35789600 0.37600000 0.63801100 1.0 Se Se65 1 0.35753600 0.63734400 0.98540300 1.0 Se Se66 1 0.36893000 0.97755200 0.39484100 1.0 Se Se67 1 0.85789600 0.62400000 0.36198900 1.0 Se Se68 1 0.85753600 0.36265600 0.01459700 1.0 Se Se69 1 0.86893000 0.02244800 0.60515900 1.0 Se Se70 1 0.03202900 0.66216200 0.66915600 1.0 Se Se71 1 0.53202900 0.33783800 0.33084400 1.0 Se Se72 1 0.96797100 0.33783800 0.33084400 1.0 Se Se73 1 0.46797100 0.66216200 0.66915600 1.0