data_Cu2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   131.18
_cell_angle_beta   131.18
_cell_angle_gamma   71.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PIr
_chemical_formula_sum   'Cu2 P1 Ir1'
_cell_volume   51.07
_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  0.87  0.0  0.83  1.0
  Cu  Cu1  1  0.0  0.0  0.66  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.87  0.83  1.0

data_Cu2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   4.52
_cell_angle_alpha   114.41
_cell_angle_beta   114.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PIr
_chemical_formula_sum   'Cu2 P1 Ir1'
_cell_volume   51.07
_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  0.17  0.0  0.03  1.0
  Cu  Cu1  1  0.34  0.0  0.34  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.03  0.87  0.03  1.0

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