data_TiNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Br
_chemical_formula_sum   'Ti1 Nb2 Br1'
_cell_volume   75.92
_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  0.37  1.0
  Nb  Nb1  1  0.0  0.0  0.5  1.0
  Nb  Nb2  1  0.71  0.0  0.44  1.0
  Br  Br0  1  0.71  0.0  0.28  1.0

data_TiNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Br
_chemical_formula_sum   'Ti1 Nb2 Br1'
_cell_volume   75.92
_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  0.0  0.37  1.0
  Nb  Nb1  1  0.0  0.0  0.5  1.0
  Nb  Nb2  1  0.71  0.0  0.44  1.0
  Br  Br3  1  0.71  0.0  0.28  1.0

Ti Nb Nb Br