data_CoCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   2.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCuIr2
_chemical_formula_sum   'Co1 Cu1 Ir2'
_cell_volume   52.41
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.69  0.0  0.0  1.0
  Ir  Ir2  1  0.34  0.18  0.34  1.0
  Ir  Ir3  1  0.34  0.82  0.34  1.0

data_CoCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   107.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCuIr2
_chemical_formula_sum   'Co1 Cu1 Ir2'
_cell_volume   52.41
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.69  0.0  1.0
  Ir  Ir2  1  0.34  0.34  0.18  1.0
  Ir  Ir3  1  0.34  0.34  0.82  1.0

Co Cu Ir Ir
Co Cu Ir Ir 0 1 - o o 0 2 o o o 1 3 o - o 2 3 o - o 