data_P2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   151.22
_cell_angle_beta   132.94
_cell_angle_gamma   56.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2RuBr
_chemical_formula_sum   'P2 Ru1 Br1'
_cell_volume   70.46
_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  0.0  0.34  0.97  1.0
  P  P2  1  0.46  0.0  0.2  1.0
  Ru  Ru3  1  0.0  0.0  0.17  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_P2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.68
_cell_length_c   5.86
_cell_angle_alpha   113.53
_cell_angle_beta   104.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2RuBr
_chemical_formula_sum   'P2 Ru1 Br1'
_cell_volume   70.46
_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  0.2  0.74  1.0
  P  P1  1  0.66  0.63  0.63  1.0
  Ru  Ru2  1  0.0  0.17  0.17  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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