data_LiCuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   6.82
_cell_length_c   2.62
_cell_angle_alpha   84.06
_cell_angle_beta   74.25
_cell_angle_gamma   21.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuIr
_chemical_formula_sum   'Li1 Cu1 Ir1'
_cell_volume   40.67
_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
  Li  Li2  1  0.36  0.24  0.45  1.0
  Cu  Cu0  1  0.36  0.24  0.35  1.0
  Ir  Ir1  1  0.36  0.24  0.93  1.0

data_LiCuIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.72
_cell_length_b   13.37
_cell_length_c   2.62
_cell_angle_alpha   90.0
_cell_angle_beta   121.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCuIr
_chemical_formula_sum   'Li2 Cu2 Ir2'
_cell_volume   81.34
_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
  Li  Li0  2  0.36  0.0  0.81  1.0
  Cu  Cu1  2  0.36  0.0  0.71  1.0
  Ir  Ir2  2  0.36  0.0  0.29  1.0

Li Cu Ir
Li Cu Ir 0 1 o o o 0 2 o o o 1 2 o o - 