data_TiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   23.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti2 Br6'
_cell_volume   811.08
_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  Ti6  1  0.33  0.67  0.07  1.0
  Ti  Ti7  1  0.67  0.33  0.07  1.0
  Br  Br0  1  0.34  0.34  0.13  1.0
  Br  Br1  1  0.34  0.0  0.0  1.0
  Br  Br2  1  0.66  0.66  0.0  1.0
  Br  Br3  1  0.0  0.66  0.13  1.0
  Br  Br4  1  1.0  0.34  0.0  1.0
  Br  Br5  1  0.66  1.0  0.13  1.0

Ti Ti Br Br Br Br Br Br 0 6 - o o 0 5 o o o 0 3 o + o 0 4 o o o 0 2 o o o 0 7 o o o 1 3 o o o 1 4 o o o 1 2 o o o 1 7 o - o 1 6 o o o 1 5 + o o 
data_TiBr3
_symmetry_space_group_name_H-M   P-31m
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   23.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   162
_chemical_formula_structural   TiBr3
_chemical_formula_sum   'Ti2 Br6'
_cell_volume   811.08
_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  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  '-y, -x, -z'
  8  'y, x, z'
  9  '-x+y, y, -z'
  10  'x-y, -y, z'
  11  'x, x-y, -z'
  12  '-x, -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  2  0.33  0.67  0.0  1.0
  Br  Br1  6  0.0  0.34  0.93  1.0
