data_Ti2VBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   142.13
_cell_angle_beta   125.33
_cell_angle_gamma   68.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VBr
_chemical_formula_sum   'Ti2 V1 Br1'
_cell_volume   65.38
_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  0.65  0.0  0.04  1.0
  Ti  Ti2  1  0.0  0.34  0.18  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.22  1.0

data_Ti2VBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.68
_cell_length_c   5.1
_cell_angle_alpha   117.34
_cell_angle_beta   108.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VBr
_chemical_formula_sum   'Ti2 V1 Br1'
_cell_volume   65.38
_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  0.04  0.38  1.0
  Ti  Ti1  1  0.66  0.84  0.84  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.22  0.22  1.0

Ti Ti V Br