data_TiOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   134.27
_cell_angle_beta   134.27
_cell_angle_gamma   66.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsBr2
_chemical_formula_sum   'Ti1 Os1 Br2'
_cell_volume   72.43
_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  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.03  0.19  1.0
  Br  Br0  1  0.03  0.0  0.19  1.0
  Br  Br1  1  0.0  0.0  0.37  1.0

data_TiOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   5.24
_cell_angle_alpha   112.87
_cell_angle_beta   112.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsBr2
_chemical_formula_sum   'Ti1 Os1 Br2'
_cell_volume   72.43
_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  0.0  0.0  0.0  1.0
  Os  Os1  1  0.85  0.03  0.85  1.0
  Br  Br2  1  0.63  0.0  0.63  1.0
  Br  Br3  1  0.81  0.0  0.85  1.0

Ti Os Br Br
Ti Os Br Br 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 