data_PIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr3
_chemical_formula_sum   'P1 Ir3'
_cell_volume   57.25
_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  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.36  0.88  0.4  1.0
  Ir  Ir1  1  0.36  0.12  0.4  1.0
  Ir  Ir2  1  0.73  0.0  0.0  1.0

data_PIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   108.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr3
_chemical_formula_sum   'P1 Ir3'
_cell_volume   57.25
_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
  Ir  Ir1  1  0.0  0.73  0.0  1.0
  Ir  Ir2  1  0.4  0.36  0.12  1.0
  Ir  Ir3  1  0.4  0.36  0.88  1.0

P Ir Ir Ir