data_PRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   8.66
_cell_angle_alpha   97.22
_cell_angle_beta   97.22
_cell_angle_gamma   52.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuBr2
_chemical_formula_sum   'P1 Ru1 Br2'
_cell_volume   91.95
_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  0.84  0.0  0.92  1.0
  Ru  Ru3  1  0.85  0.0  0.02  1.0
  Br  Br0  1  0.34  0.0  0.81  1.0
  Br  Br1  1  0.78  0.0  0.69  1.0

data_PRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.67
_cell_length_c   8.66
_cell_angle_alpha   97.22
_cell_angle_beta   90.0
_cell_angle_gamma   116.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuBr2
_chemical_formula_sum   'P1 Ru1 Br2'
_cell_volume   91.95
_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  0.16  0.08  1.0
  Ru  Ru1  1  0.0  0.15  0.98  1.0
  Br  Br2  1  0.0  0.22  0.31  1.0
  Br  Br3  1  0.0  0.66  0.19  1.0

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