data_Cd2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2PIr
_chemical_formula_sum   'Cd2 P1 Ir1'
_cell_volume   70.11
_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
  Cd  Cd0  1  0.37  0.07  0.54  1.0
  Cd  Cd1  1  0.37  0.93  0.54  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.74  0.0  0.0  1.0

data_Cd2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   113.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2PIr
_chemical_formula_sum   'Cd2 P1 Ir1'
_cell_volume   70.11
_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
  Cd  Cd0  1  0.54  0.37  0.93  1.0
  Cd  Cd1  1  0.54  0.37  0.07  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.74  0.0  1.0

Cd Cd P Ir
Cd Cd P Ir 0 1 o - o 2 3 - o o 