data_Cu2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   19.92
_cell_angle_beta   19.92
_cell_angle_gamma   19.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PIr
_chemical_formula_sum   'Cu2 P1 Ir1'
_cell_volume   53.0
_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
  Cu  Cu0  1  0.0  0.0  0.59  1.0
  Cu  Cu1  1  0.0  0.0  0.68  1.0
  P  P3  1  0.0  0.0  0.9  1.0
  Ir  Ir2  1  0.0  0.0  0.98  1.0

data_Cu2PIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   2.79
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   101.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2PIr
_chemical_formula_sum   'Cu4 P2 Ir2'
_cell_volume   105.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cu  Cu0  2  0.0  0.0  0.32  1.0
  Cu  Cu1  2  0.0  0.0  0.41  1.0
  P  P2  2  0.0  0.0  0.1  1.0
  Ir  Ir3  2  0.0  0.0  0.02  1.0

Cu Cu P Ir
Cu Cu P Ir 0 1 o o o 2 3 o o o 