data_Cu2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   3.81
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2MoIr
_chemical_formula_sum   'Cu2 Mo1 Ir1'
_cell_volume   55.35
_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  0.37  0.91  0.1  1.0
  Cu  Cu1  1  0.0  0.0  0.24  1.0
  Mo  Mo3  1  0.0  0.0  0.91  1.0
  Ir  Ir2  1  0.37  0.91  0.71  1.0

data_Cu2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   3.81
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2MoIr
_chemical_formula_sum   'Cu2 Mo1 Ir1'
_cell_volume   55.35
_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  0.24  1.0
  Cu  Cu1  1  0.37  0.91  0.1  1.0
  Mo  Mo2  1  0.0  0.0  0.91  1.0
  Ir  Ir3  1  0.37  0.91  0.71  1.0

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