data_TiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   152.81
_cell_angle_beta   135.99
_cell_angle_gamma   52.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti1 Br3'
_cell_volume   117.32
_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  0.69  0.0  0.95  1.0
  Br  Br1  1  0.0  0.0  0.45  1.0
  Br  Br2  1  0.0  0.69  0.49  1.0

data_TiBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.39
_cell_length_c   7.19
_cell_angle_alpha   112.0
_cell_angle_beta   103.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti1 Br3'
_cell_volume   117.32
_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  0.51  0.2  0.2  1.0
  Br  Br2  1  0.55  0.55  0.55  1.0
  Br  Br3  1  0.74  0.05  0.74  1.0

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