# generated using pymatgen data_Ti45Se16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.77968758 _cell_length_b 17.77968758 _cell_length_c 16.47849769 _cell_angle_alpha 88.28584980 _cell_angle_beta 88.28584980 _cell_angle_gamma 11.25463616 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti45Se16 _chemical_formula_sum 'Ti45 Se16' _cell_volume 1016.20644585 _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 Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0 Ti Ti1 1 0.52796700 0.52796700 0.63355100 1.0 Ti Ti2 1 0.47203300 0.47203300 0.36644900 1.0 Ti Ti3 1 0.44087800 0.44087800 0.55909100 1.0 Ti Ti4 1 0.55912200 0.55912200 0.44090900 1.0 Ti Ti5 1 0.91311900 0.91311900 0.44958300 1.0 Ti Ti6 1 0.08688100 0.08688100 0.55041700 1.0 Ti Ti7 1 0.89655700 0.89655700 0.66484300 1.0 Ti Ti8 1 0.10344300 0.10344300 0.33515700 1.0 Ti Ti9 1 0.35454400 0.35454400 0.52723700 1.0 Ti Ti10 1 0.64545600 0.64545600 0.47276300 1.0 Ti Ti11 1 0.37924600 0.37924600 0.33253800 1.0 Ti Ti12 1 0.62075400 0.62075400 0.66746200 1.0 Ti Ti13 1 0.27219700 0.27219700 0.65927900 1.0 Ti Ti14 1 0.72780300 0.72780300 0.34072100 1.0 Ti Ti15 1 0.29066500 0.29066500 0.38474100 1.0 Ti Ti16 1 0.70933500 0.70933500 0.61525900 1.0 Ti Ti17 1 0.77958900 0.77958900 0.51219200 1.0 Ti Ti18 1 0.22041100 0.22041100 0.48780800 1.0 Ti Ti19 1 0.44829400 0.44829400 0.75098400 1.0 Ti Ti20 1 0.55170600 0.55170600 0.24901600 1.0 Ti Ti21 1 0.56730300 0.56730300 0.83420900 1.0 Ti Ti22 1 0.43269700 0.43269700 0.16579100 1.0 Ti Ti23 1 0.47892700 0.47892700 0.90817400 1.0 Ti Ti24 1 0.52107300 0.52107300 0.09182600 1.0 Ti Ti25 1 0.00598300 0.00598300 0.79433300 1.0 Ti Ti26 1 0.99401700 0.99401700 0.20566700 1.0 Ti Ti27 1 0.90936400 0.90936400 0.87746600 1.0 Ti Ti28 1 0.09063600 0.09063600 0.12253400 1.0 Ti Ti29 1 0.96337500 0.96337500 0.04318000 1.0 Ti Ti30 1 0.03662500 0.03662500 0.95682000 1.0 Ti Ti31 1 0.82045800 0.82045800 0.79363600 1.0 Ti Ti32 1 0.17954200 0.17954200 0.20636400 1.0 Ti Ti33 1 0.34131400 0.34131400 0.93234100 1.0 Ti Ti34 1 0.65868600 0.65868600 0.06765900 1.0 Ti Ti35 1 0.29969500 0.29969500 0.10000200 1.0 Ti Ti36 1 0.70030500 0.70030500 0.89999800 1.0 Ti Ti37 1 0.78260400 0.78260400 0.98171200 1.0 Ti Ti38 1 0.21739600 0.21739600 0.01828800 1.0 Ti Ti39 1 0.86658300 0.86658300 0.06630800 1.0 Ti Ti40 1 0.13341700 0.13341700 0.93369200 1.0 Ti Ti41 1 0.73698000 0.73698000 0.13932100 1.0 Ti Ti42 1 0.26302000 0.26302000 0.86067900 1.0 Ti Ti43 1 0.81310100 0.81310100 0.25054800 1.0 Ti Ti44 1 0.18689900 0.18689900 0.74945200 1.0 Se Se45 1 0.25919500 0.25919500 0.24309300 1.0 Se Se46 1 0.74080500 0.74080500 0.75690700 1.0 Se Se47 1 0.36050000 0.36050000 0.18474700 1.0 Se Se48 1 0.63950000 0.63950000 0.81525300 1.0 Se Se49 1 0.41231600 0.41231600 0.99741900 1.0 Se Se50 1 0.58768400 0.58768400 0.00258100 1.0 Se Se51 1 0.37566100 0.37566100 0.78284700 1.0 Se Se52 1 0.62433900 0.62433900 0.21715300 1.0 Se Se53 1 0.82639400 0.82639400 0.63449400 1.0 Se Se54 1 0.17360600 0.17360600 0.36550600 1.0 Se Se55 1 0.84076300 0.84076300 0.41340300 1.0 Se Se56 1 0.15923700 0.15923700 0.58659700 1.0 Se Se57 1 0.97291200 0.97291200 0.64894900 1.0 Se Se58 1 0.02708800 0.02708800 0.35105100 1.0 Se Se59 1 0.07017700 0.07017700 0.71103000 1.0 Se Se60 1 0.92982300 0.92982300 0.28897000 1.0