data_TiNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   9.36
_cell_length_c   9.36
_cell_angle_alpha   18.93
_cell_angle_beta   18.93
_cell_angle_gamma   18.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Br
_chemical_formula_sum   'Ti1 Nb2 Br1'
_cell_volume   75.37
_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  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.87  1.0
  Nb  Nb2  1  0.0  0.0  0.69  1.0
  Br  Br0  1  0.0  0.0  0.78  1.0

data_TiNb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNb2Br
_chemical_formula_sum   'Ti2 Nb4 Br2'
_cell_volume   150.74
_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  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.13  1.0
  Nb  Nb2  2  0.0  0.0  0.31  1.0
  Br  Br3  2  0.0  0.0  0.22  1.0

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