data_P2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   5.04
_cell_angle_alpha   101.95
_cell_angle_beta   101.95
_cell_angle_gamma   42.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2IrRu
_chemical_formula_sum   'P2 Ir1 Ru1'
_cell_volume   53.96
_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  0.37  0.0  0.19  1.0
  P  P2  1  0.05  0.0  0.72  1.0
  Ir  Ir0  1  0.21  0.0  0.46  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_P2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.04
_cell_length_c   5.04
_cell_angle_alpha   101.95
_cell_angle_beta   90.0
_cell_angle_gamma   111.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2IrRu
_chemical_formula_sum   'P2 Ir1 Ru1'
_cell_volume   53.96
_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  0.63  0.81  1.0
  P  P1  1  0.0  0.95  0.28  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.79  0.54  1.0

P P Ir Ru
P P Ir Ru 0 3 o o o 0 2 o o o 1 3 o o + 1 2 o o o 