data_PIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   148.75
_cell_angle_beta   132.43
_cell_angle_gamma   58.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr2Ru
_chemical_formula_sum   'P1 Ir2 Ru1'
_cell_volume   55.79
_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
  Ir  Ir0  1  0.42  0.0  0.9  1.0
  Ir  Ir1  1  0.0  0.13  0.72  1.0
  Ru  Ru3  1  0.0  0.0  0.61  1.0

data_PIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.26
_cell_length_c   5.28
_cell_angle_alpha   113.78
_cell_angle_beta   105.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr2Ru
_chemical_formula_sum   'P1 Ir2 Ru1'
_cell_volume   55.79
_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  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.61  0.61  1.0
  Ir  Ir2  1  0.0  0.9  0.47  1.0
  Ir  Ir3  1  0.87  0.59  0.59  1.0

P Ir Ir Ru