data_Ti2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   142.3
_cell_angle_beta   121.23
_cell_angle_gamma   71.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2WBr
_chemical_formula_sum   'Ti2 W1 Br1'
_cell_volume   68.72
_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  0.51  0.1  1.0
  Ti  Ti2  1  0.65  0.0  0.04  1.0
  W  W3  1  0.0  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ti2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.02
_cell_length_c   5.12
_cell_angle_alpha   119.38
_cell_angle_beta   108.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2WBr
_chemical_formula_sum   'Ti2 W1 Br1'
_cell_volume   68.72
_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  0.61  0.96  0.61  1.0
  Ti  Ti1  1  0.9  0.41  0.41  1.0
  W  W2  1  0.86  0.86  0.86  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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