data_Cu2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   19.55
_cell_angle_beta   19.55
_cell_angle_gamma   19.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PIr
_chemical_formula_sum   'Cu2 P1 Ir1'
_cell_volume   52.61
_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  0.12  1.0
  Cu  Cu1  1  0.0  0.0  0.8  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.96  1.0

data_Cu2PIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   2.76
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   101.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2PIr
_chemical_formula_sum   'Cu4 P2 Ir2'
_cell_volume   105.23
_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  0.2  1.0
  Cu  Cu1  2  0.0  0.0  0.88  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.04  1.0

Cu Cu P Ir