data_TiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti1 Br3'
_cell_volume   98.61
_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  0.61  0.61  0.59  1.0
  Br  Br1  1  0.0  0.0  0.77  1.0
  Br  Br2  1  0.61  0.61  0.94  1.0

data_TiBr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti2 Br6'
_cell_volume   197.22
_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
  Br  Br1  2  0.0  0.0  0.77  1.0
  Br  Br2  2  0.11  0.5  0.59  1.0
  Br  Br3  2  0.11  0.5  0.94  1.0

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