data_Ti2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   8.29
_cell_angle_alpha   22.36
_cell_angle_beta   22.36
_cell_angle_gamma   22.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2WBr
_chemical_formula_sum   'Ti2 W1 Br1'
_cell_volume   72.22
_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  Ti1  1  0.0  0.0  0.93  1.0
  Ti  Ti2  1  0.0  0.0  0.3  1.0
  W  W3  1  0.0  0.0  0.11  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ti2WBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.21
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   102.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2WBr
_chemical_formula_sum   'Ti4 W2 Br2'
_cell_volume   144.44
_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  -0.0  0.0  0.7  1.0
  Ti  Ti1  2  -0.0  0.0  0.07  1.0
  W  W2  2  -0.0  0.0  0.89  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Ti Ti W Br
Ti Ti W Br 0 3 o o + 1 2 o o o 2 3 o o o 