data_PBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   7.63
_cell_angle_alpha   103.34
_cell_angle_beta   103.34
_cell_angle_gamma   58.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PBr2Cl
_chemical_formula_sum   'P1 Br2 Cl1'
_cell_volume   94.97
_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
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.24  0.0  0.87  1.0
  Br  Br1  1  0.52  0.0  0.49  1.0
  Cl  Cl2  1  0.38  0.0  0.68  1.0

data_PBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.89
_cell_length_c   7.63
_cell_angle_alpha   103.34
_cell_angle_beta   90.0
_cell_angle_gamma   119.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PBr2Cl
_chemical_formula_sum   'P1 Br2 Cl1'
_cell_volume   94.97
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.48  0.51  1.0
  Br  Br2  1  0.0  0.76  0.13  1.0
  Cl  Cl3  1  0.0  0.62  0.32  1.0

P Br Br Cl
P Br Br Cl 0 1 o o - 1 3 o o o 2 3 o o o 