data_CePIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   148.65
_cell_angle_beta   148.65
_cell_angle_gamma   44.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePIr
_chemical_formula_sum   'Ce2 P2 Ir2'
_cell_volume   124.26
_cell_formula_units_Z   2
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
  Ce  Ce0  1  0.0  0.0  0.01  1.0
  Ce  Ce1  1  0.0  0.09  0.58  1.0
  P  P4  1  0.0  0.0  0.29  1.0
  P  P5  1  0.09  0.0  0.72  1.0
  Ir  Ir2  1  0.09  0.0  0.32  1.0
  Ir  Ir3  1  0.0  0.0  0.89  1.0

data_CePIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   7.72
_cell_angle_alpha   105.68
_cell_angle_beta   105.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePIr
_chemical_formula_sum   'Ce2 P2 Ir2'
_cell_volume   124.26
_cell_formula_units_Z   2
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
  Ce  Ce0  1  0.51  0.09  0.51  1.0
  Ce  Ce1  1  0.99  0.0  0.99  1.0
  P  P2  1  0.28  0.0  0.37  1.0
  P  P3  1  0.71  0.0  0.71  1.0
  Ir  Ir4  1  0.11  0.0  0.11  1.0
  Ir  Ir5  1  0.68  0.0  0.76  1.0

Ce Ce P P Ir Ir
Ce Ce P P Ir Ir 0 5 o o - 1 3 o o o 2 4 o o o 