# generated using pymatgen data_Mg(TiS2)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01572600 _cell_length_b 9.90539800 _cell_length_c 14.00967300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(TiS2)8 _chemical_formula_sum 'Mg2 Ti16 S32' _cell_volume 973.58202723 _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 Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0 Mg Mg1 1 0.50000000 0.00000000 0.00000000 1.0 Ti Ti2 1 0.24208400 0.25453700 0.87244000 1.0 Ti Ti3 1 0.00000000 0.99450200 0.74329900 1.0 Ti Ti4 1 0.74208400 0.75453700 0.62756000 1.0 Ti Ti5 1 0.75791600 0.25453700 0.87244000 1.0 Ti Ti6 1 0.50000000 0.49450200 0.75670100 1.0 Ti Ti7 1 0.50000000 0.50000000 0.50000000 1.0 Ti Ti8 1 0.25791600 0.24546300 0.37244000 1.0 Ti Ti9 1 0.25791600 0.75453700 0.62756000 1.0 Ti Ti10 1 0.24208400 0.74546300 0.12756000 1.0 Ti Ti11 1 0.00000000 0.00000000 0.50000000 1.0 Ti Ti12 1 0.00000000 0.00549800 0.25670100 1.0 Ti Ti13 1 0.75791600 0.74546300 0.12756000 1.0 Ti Ti14 1 0.74208400 0.24546300 0.37244000 1.0 Ti Ti15 1 0.50000000 0.50549800 0.24329900 1.0 Ti Ti16 1 0.50000000 0.50000000 0.00000000 1.0 Ti Ti17 1 0.00000000 0.00000000 0.00000000 1.0 S S18 1 0.50000000 0.25396800 0.75377400 1.0 S S19 1 0.24292600 0.00376000 0.87377600 1.0 S S20 1 0.24390500 0.99823000 0.62413000 1.0 S S21 1 0.00000000 0.24602000 0.75210200 1.0 S S22 1 0.00000000 0.75396800 0.74622600 1.0 S S23 1 0.00000000 0.75448600 0.50369800 1.0 S S24 1 0.75609500 0.99823000 0.62413000 1.0 S S25 1 0.75707400 0.00376000 0.87377600 1.0 S S26 1 0.74292600 0.50376000 0.62622400 1.0 S S27 1 0.74292600 0.49624000 0.37377600 1.0 S S28 1 0.50000000 0.74716700 0.50388700 1.0 S S29 1 0.50000000 0.74602000 0.74789800 1.0 S S30 1 0.50000000 0.25398000 0.25210200 1.0 S S31 1 0.50000000 0.25283300 0.49611300 1.0 S S32 1 0.25707400 0.49624000 0.37377600 1.0 S S33 1 0.25707400 0.50376000 0.62622400 1.0 S S34 1 0.24390500 0.00177000 0.37587000 1.0 S S35 1 0.24292600 0.99624000 0.12622400 1.0 S S36 1 0.00000000 0.24551400 0.49630200 1.0 S S37 1 0.00000000 0.24603200 0.25377400 1.0 S S38 1 0.00000000 0.75398000 0.24789800 1.0 S S39 1 0.00000000 0.75283300 0.00388700 1.0 S S40 1 0.75707400 0.99624000 0.12622400 1.0 S S41 1 0.75609500 0.00177000 0.37587000 1.0 S S42 1 0.74390500 0.50177000 0.12413000 1.0 S S43 1 0.74390500 0.49823000 0.87587000 1.0 S S44 1 0.50000000 0.74603200 0.24622600 1.0 S S45 1 0.50000000 0.74551400 0.00369800 1.0 S S46 1 0.50000000 0.25448600 0.99630200 1.0 S S47 1 0.25609500 0.50177000 0.12413000 1.0 S S48 1 0.25609500 0.49823000 0.87587000 1.0 S S49 1 0.00000000 0.24716700 0.99611300 1.0