data_Ti2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   9.67
_cell_length_c   9.67
_cell_angle_alpha   18.44
_cell_angle_beta   18.44
_cell_angle_gamma   18.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbBr
_chemical_formula_sum   'Ti2 Nb1 Br1'
_cell_volume   79.1
_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  0.36  1.0
  Ti  Ti3  1  0.0  0.0  0.11  1.0
  Nb  Nb1  1  0.0  0.0  0.07  1.0
  Br  Br0  1  0.0  0.0  0.76  1.0

data_Ti2NbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   100.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2NbBr
_chemical_formula_sum   'Ti4 Nb2 Br2'
_cell_volume   158.2
_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  0.64  1.0
  Ti  Ti1  2  -0.0  0.0  0.89  1.0
  Nb  Nb2  2  -0.0  0.0  0.93  1.0
  Br  Br3  2  -0.0  0.0  0.24  1.0

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