data_Ti2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   4.9
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PBr
_chemical_formula_sum   'Ti2 P1 Br1'
_cell_volume   68.77
_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  Ti2  1  0.0  0.45  0.12  1.0
  Ti  Ti3  1  0.71  0.0  0.03  1.0
  P  P1  1  0.0  0.0  0.75  1.0
  Br  Br0  1  0.71  0.45  0.27  1.0

data_Ti2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.11
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PBr
_chemical_formula_sum   'Ti2 P1 Br1'
_cell_volume   68.77
_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  0.88  0.55  1.0
  Ti  Ti1  1  0.29  0.97  0.0  1.0
  P  P2  1  0.0  0.25  0.0  1.0
  Br  Br3  1  0.29  0.73  0.55  1.0

Ti Ti P Br