data_TiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   108.06
_cell_angle_beta   108.06
_cell_angle_gamma   112.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr2
_chemical_formula_sum   'Ti2 Br4'
_cell_volume   135.65
_cell_formula_units_Z   2
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  Ti4  1  0.0  0.0  0.69  1.0
  Ti  Ti5  1  0.0  0.0  0.56  1.0
  Br  Br0  1  0.21  0.09  0.0  1.0
  Br  Br1  1  0.09  0.21  0.12  1.0
  Br  Br2  1  0.5  0.21  0.0  1.0
  Br  Br3  1  0.79  0.09  0.12  1.0

data_TiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   108.06
_cell_angle_beta   108.06
_cell_angle_gamma   112.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr2
_chemical_formula_sum   'Ti2 Br4'
_cell_volume   135.65
_cell_formula_units_Z   2
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  0.56  1.0
  Ti  Ti1  1  0.0  0.0  0.69  1.0
  Br  Br2  1  0.09  0.21  0.12  1.0
  Br  Br3  1  0.21  0.09  0.0  1.0
  Br  Br4  1  0.5  0.21  0.0  1.0
  Br  Br5  1  0.79  0.09  0.12  1.0

Ti Ti Br Br Br Br
Ti Ti Br Br Br Br 0 1 o o o 0 2 o o + 2 3 o o o 2 4 o o o 3 5 - o o 