data_Cu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Ir
_chemical_formula_sum   'Cu2 Ir1'
_cell_volume   39.17
_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  0.33  0.77  0.17  1.0
  Cu  Cu1  1  0.0  0.54  0.19  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_Cu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Ir
_chemical_formula_sum   'Cu2 Ir1'
_cell_volume   39.17
_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  0.54  0.19  1.0
  Cu  Cu1  1  0.33  0.77  0.17  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

Cu Cu Ir
Cu Cu Ir 0 1 o o o 0 2 + + o 0 2 o o o 0 2 o + o 1 2 o o o 1 2 o + o 