# generated using pymatgen data_Ti45Se16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46536300 _cell_length_b 16.45968208 _cell_length_c 17.78672214 _cell_angle_alpha 91.56943562 _cell_angle_beta 95.59051028 _cell_angle_gamma 89.99422158 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti45Se16 _chemical_formula_sum 'Ti45 Se16' _cell_volume 1009.32510146 _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 0.27208200 0.65635800 0.45596200 1.0 Ti Ti1 1 0.65862400 0.06753500 0.68499300 1.0 Ti Ti2 1 0.64801100 0.46970700 0.71233200 1.0 Ti Ti3 1 0.62268100 0.66725900 0.75689100 1.0 Ti Ti4 1 0.44085300 0.55934300 0.11906600 1.0 Ti Ti5 1 0.35854800 0.52993200 0.28692200 1.0 Ti Ti6 1 0.38116900 0.33210400 0.24348900 1.0 Ti Ti7 1 0.47338300 0.36827900 0.05773000 1.0 Ti Ti8 1 0.56785100 0.83427500 0.86582500 1.0 Ti Ti9 1 0.96564800 0.04479200 0.07351300 1.0 Ti Ti10 1 0.73343600 0.34203600 0.54394700 1.0 Ti Ti11 1 0.56169200 0.44112800 0.88115800 1.0 Ti Ti12 1 0.69781800 0.90011800 0.59900300 1.0 Ti Ti13 1 0.13437800 0.93378000 0.73153800 1.0 Ti Ti14 1 0.74024600 0.13911800 0.52651400 1.0 Ti Ti15 1 0.30271700 0.09919600 0.40101400 1.0 Ti Ti16 1 0.78208700 0.98029800 0.43803300 1.0 Ti Ti17 1 0.18493800 0.74863500 0.62721200 1.0 Ti Ti18 1 0.78202400 0.51437800 0.44099300 1.0 Ti Ti19 1 0.18394700 0.20447000 0.64020100 1.0 Ti Ti20 1 0.26202800 0.86023300 0.47346700 1.0 Ti Ti21 1 0.99481900 0.20373500 0.01385000 1.0 Ti Ti22 1 0.09235700 0.12494400 0.82136700 1.0 Ti Ti23 1 0.00076900 0.49987900 0.00033100 1.0 Ti Ti24 1 0.89765300 0.66361200 0.20609400 1.0 Ti Ti25 1 0.91276100 0.87473700 0.17891900 1.0 Ti Ti26 1 0.91565800 0.44933600 0.17249600 1.0 Ti Ti27 1 0.08822300 0.55057000 0.82703300 1.0 Ti Ti28 1 0.52320100 0.09117800 0.95761000 1.0 Ti Ti29 1 0.43500200 0.16552500 0.13426200 1.0 Ti Ti30 1 0.52890400 0.63129100 0.94224400 1.0 Ti Ti31 1 0.55473100 0.24612400 0.89528200 1.0 Ti Ti32 1 0.29322100 0.38535100 0.42038600 1.0 Ti Ti33 1 0.10667200 0.33667700 0.79388400 1.0 Ti Ti34 1 0.82145800 0.79429400 0.36002500 1.0 Ti Ti35 1 0.44731500 0.75389000 0.10487400 1.0 Ti Ti36 1 0.00737300 0.79647000 0.98648300 1.0 Ti Ti37 1 0.86831300 0.06530800 0.26983100 1.0 Ti Ti38 1 0.71170600 0.61371000 0.57935100 1.0 Ti Ti39 1 0.22361700 0.48452400 0.55909600 1.0 Ti Ti40 1 0.34497400 0.93123500 0.31614700 1.0 Ti Ti41 1 0.21880900 0.01939300 0.56280000 1.0 Ti Ti42 1 0.48025000 0.90866500 0.04356000 1.0 Ti Ti43 1 0.81795800 0.25055000 0.37225000 1.0 Ti Ti44 1 0.03841700 0.95495800 0.92760500 1.0 Se Se45 1 0.02939500 0.34975900 0.94599500 1.0 Se Se46 1 0.17961600 0.36360600 0.65283000 1.0 Se Se47 1 0.37648100 0.78149800 0.25010900 1.0 Se Se48 1 0.63873600 0.81564800 0.72102100 1.0 Se Se49 1 0.97262300 0.65042000 0.05382800 1.0 Se Se50 1 0.26359900 0.24167700 0.48147900 1.0 Se Se51 1 0.58943700 0.00211900 0.82513900 1.0 Se Se52 1 0.07087300 0.71112700 0.85949300 1.0 Se Se53 1 0.36423900 0.18345500 0.27890400 1.0 Se Se54 1 0.16150500 0.58461900 0.68145600 1.0 Se Se55 1 0.84372000 0.41526600 0.31824800 1.0 Se Se56 1 0.62898100 0.21812100 0.75008100 1.0 Se Se57 1 0.82739400 0.63532000 0.34698800 1.0 Se Se58 1 0.73946300 0.75735400 0.51792700 1.0 Se Se59 1 0.41465500 0.99728700 0.17619300 1.0 Se Se60 1 0.93200900 0.28877200 0.14084700 1.0