data_TiB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   3.25
_cell_angle_alpha   107.69
_cell_angle_beta   107.69
_cell_angle_gamma   114.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Br
_chemical_formula_sum   'Ti1 B2 Br1'
_cell_volume   54.35
_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
  B  B0  1  0.36  0.98  0.35  1.0
  B  B1  1  0.36  0.02  0.35  1.0
  Br  Br2  1  0.55  0.0  0.0  1.0

data_TiB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.24
_cell_length_c   4.71
_cell_angle_alpha   114.74
_cell_angle_beta   107.69
_cell_angle_gamma   95.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Br
_chemical_formula_sum   'Ti1 B2 Br1'
_cell_volume   54.35
_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  0.0  1.0
  B  B1  1  0.32  0.98  0.34  1.0
  B  B2  1  0.37  0.02  0.38  1.0
  Br  Br3  1  0.0  0.0  0.55  1.0

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