data_RePIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.4
_cell_angle_alpha   90.81
_cell_angle_beta   90.81
_cell_angle_gamma   33.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePIr2
_chemical_formula_sum   'Re1 P1 Ir2'
_cell_volume   58.09
_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
  Re  Re3  1  0.67  0.0  0.2  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.07  0.0  0.12  1.0
  Ir  Ir1  1  0.27  0.0  0.28  1.0

data_RePIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.4
_cell_length_c   4.91
_cell_angle_alpha   90.81
_cell_angle_beta   106.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePIr2
_chemical_formula_sum   'Re1 P1 Ir2'
_cell_volume   58.09
_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
  Re  Re0  1  0.0  0.2  0.67  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.12  0.07  1.0
  Ir  Ir3  1  0.0  0.28  0.27  1.0

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