data_CoCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   3.78
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu2Ir
_chemical_formula_sum   'Co1 Cu2 Ir1'
_cell_volume   50.44
_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  0.3  0.89  0.24  1.0
  Cu  Cu2  1  0.3  0.89  0.87  1.0
  Ir  Ir3  1  0.0  0.0  0.56  1.0

data_CoCu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   3.78
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu2Ir
_chemical_formula_sum   'Co1 Cu2 Ir1'
_cell_volume   50.44
_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  0.3  0.89  0.24  1.0
  Cu  Cu2  1  0.3  0.89  0.87  1.0
  Ir  Ir3  1  0.0  0.0  0.56  1.0

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