data_PRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.59
_cell_length_c   3.03
_cell_angle_alpha   78.47
_cell_angle_beta   75.09
_cell_angle_gamma   26.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuBr
_chemical_formula_sum   'P1 Ru1 Br1'
_cell_volume   57.29
_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  P1  1  1.0  0.28  0.99  1.0
  Ru  Ru2  1  1.0  0.28  0.9  1.0
  Br  Br0  1  1.0  0.28  0.21  1.0

data_PRuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   12.55
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   131.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PRuBr
_chemical_formula_sum   'P2 Ru2 Br2'
_cell_volume   114.57
_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  0.5  0.5  0.99  1.0
  Ru  Ru1  2  0.5  0.5  0.9  1.0
  Br  Br2  2  0.5  0.5  0.21  1.0

P Ru Br
P Ru Br 0 1 o o o 0 2 o o + 