# generated using pymatgen data_Ti7Br16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20271148 _cell_length_b 10.70196597 _cell_length_c 15.44646665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti7Br16 _chemical_formula_sum 'Ti14 Br32' _cell_volume 1190.66266335 _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 Ti Ti0 1 -0.00000000 0.00000000 0.00000000 1.0 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0 Ti Ti2 1 0.50000000 0.53468431 0.76112976 1.0 Ti Ti3 1 0.50000000 0.46531569 0.23887024 1.0 Ti Ti4 1 -0.00000000 0.03468431 0.73887024 1.0 Ti Ti5 1 -0.00000000 0.96531569 0.26112976 1.0 Ti Ti6 1 0.69533127 0.74628695 0.86139348 1.0 Ti Ti7 1 0.69533127 0.25371305 0.13860652 1.0 Ti Ti8 1 0.80466873 0.24628695 0.63860652 1.0 Ti Ti9 1 0.80466873 0.75371305 0.36139348 1.0 Ti Ti10 1 0.30466873 0.25371305 0.13860652 1.0 Ti Ti11 1 0.30466873 0.74628695 0.86139348 1.0 Ti Ti12 1 0.19533127 0.75371305 0.36139348 1.0 Ti Ti13 1 0.19533127 0.24628695 0.63860652 1.0 Br Br14 1 -0.00000000 0.75532419 0.98028604 1.0 Br Br15 1 -0.00000000 0.24467581 0.01971396 1.0 Br Br16 1 0.50000000 0.25532419 0.51971396 1.0 Br Br17 1 0.50000000 0.74467581 0.48028604 1.0 Br Br18 1 0.50000000 0.75892980 0.99437327 1.0 Br Br19 1 0.50000000 0.24107020 0.00562673 1.0 Br Br20 1 -0.00000000 0.25892980 0.50562673 1.0 Br Br21 1 -0.00000000 0.74107020 0.49437327 1.0 Br Br22 1 -0.00000000 0.77237328 0.75110451 1.0 Br Br23 1 -0.00000000 0.22762672 0.24889549 1.0 Br Br24 1 0.50000000 0.27237328 0.74889549 1.0 Br Br25 1 0.50000000 0.72762672 0.25110451 1.0 Br Br26 1 0.50000000 0.76834998 0.72474062 1.0 Br Br27 1 0.50000000 0.23165002 0.27525938 1.0 Br Br28 1 -0.00000000 0.26834998 0.77525938 1.0 Br Br29 1 -0.00000000 0.73165002 0.22474062 1.0 Br Br30 1 0.74837091 0.00138705 0.86793538 1.0 Br Br31 1 0.74837091 0.99861295 0.13206462 1.0 Br Br32 1 0.75162909 0.50138705 0.63206462 1.0 Br Br33 1 0.75162909 0.49861295 0.36793538 1.0 Br Br34 1 0.25162909 0.99861295 0.13206462 1.0 Br Br35 1 0.25162909 0.00138705 0.86793538 1.0 Br Br36 1 0.24837091 0.49861295 0.36793538 1.0 Br Br37 1 0.24837091 0.50138705 0.63206462 1.0 Br Br38 1 0.75078737 0.51547663 0.87404695 1.0 Br Br39 1 0.75078737 0.48452337 0.12595305 1.0 Br Br40 1 0.74921263 0.01547663 0.62595305 1.0 Br Br41 1 0.74921263 0.98452337 0.37404695 1.0 Br Br42 1 0.24921263 0.48452337 0.12595305 1.0 Br Br43 1 0.24921263 0.51547663 0.87404695 1.0 Br Br44 1 0.25078737 0.98452337 0.37404695 1.0 Br Br45 1 0.25078737 0.01547663 0.62595305 1.0