data_PWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.11
_cell_length_b   10.11
_cell_length_c   10.11
_cell_angle_alpha   17.91
_cell_angle_beta   17.91
_cell_angle_gamma   17.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PWBr2
_chemical_formula_sum   'P1 W1 Br2'
_cell_volume   85.27
_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  P2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.92  1.0
  Br  Br0  1  0.0  0.0  0.96  1.0
  Br  Br1  1  0.0  0.0  0.88  1.0

data_PWBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.15
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   100.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PWBr2
_chemical_formula_sum   'P2 W2 Br4'
_cell_volume   170.54
_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
  P  P0  2  0.0  0.0  0.0  1.0
  W  W1  2  0.0  0.0  0.08  1.0
  Br  Br2  2  0.0  0.0  0.04  1.0
  Br  Br3  2  0.0  0.0  0.12  1.0

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