data_TiOsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   150.67
_cell_angle_beta   150.67
_cell_angle_gamma   41.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsBr
_chemical_formula_sum   'Ti1 Os1 Br1'
_cell_volume   54.58
_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  Ti2  1  0.0  0.0  0.81  1.0
  Os  Os1  1  0.0  0.0  0.48  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0

data_TiOsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   110.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiOsBr
_chemical_formula_sum   'Ti2 Os2 Br2'
_cell_volume   109.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.31  0.5  0.81  1.0
  Os  Os1  2  0.48  0.0  0.48  1.0
  Br  Br2  2  0.12  0.0  0.12  1.0

Ti Os Br
Ti Os Br 0 1 o o o 0 2 o o + 1 2 o o o 