data_Cu3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   2.61
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ir
_chemical_formula_sum   'Cu3 Ir1'
_cell_volume   52.09
_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  0.35  0.0  0.58  1.0
  Cu  Cu1  1  0.35  0.0  0.09  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.34  1.0

data_Cu3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.61
_cell_length_b   4.61
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu3Ir
_chemical_formula_sum   'Cu6 Ir2'
_cell_volume   104.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.35  0.0  0.09  1.0
  Cu  Cu2  2  0.35  0.0  0.58  1.0
  Ir  Ir3  2  0.0  0.0  0.34  1.0

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