data_TiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti1 Br3'
_cell_volume   120.77
_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
  Br  Br0  1  0.62  0.0  0.48  1.0
  Br  Br1  1  0.0  0.0  0.19  1.0
  Br  Br2  1  0.62  0.0  0.9  1.0

data_TiBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.93
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti1 Br3'
_cell_volume   120.77
_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
  Br  Br1  1  0.0  0.0  0.19  1.0
  Br  Br2  1  0.0  0.62  0.48  1.0
  Br  Br3  1  0.0  0.62  0.9  1.0

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