data_TiP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP2Br
_chemical_formula_sum   'Ti1 P2 Br1'
_cell_volume   72.89
_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
  P  P1  1  0.68  0.68  0.33  1.0
  P  P2  1  0.68  0.68  0.11  1.0
  Br  Br0  1  0.0  0.0  0.22  1.0

data_TiP2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiP2Br
_chemical_formula_sum   'Ti2 P4 Br2'
_cell_volume   145.78
_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
  P  P1  2  0.18  0.5  0.11  1.0
  P  P2  2  0.18  0.5  0.33  1.0
  Br  Br3  2  0.0  0.0  0.22  1.0

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