data_LiCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   130.13
_cell_angle_beta   130.13
_cell_angle_gamma   73.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuIr2
_chemical_formula_sum   'Li1 Cu1 Ir2'
_cell_volume   52.64
_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  Li3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.9  0.0  0.81  1.0
  Ir  Ir1  1  0.0  0.0  0.63  1.0
  Ir  Ir2  1  0.0  0.9  0.81  1.0

data_LiCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   4.52
_cell_angle_alpha   114.93
_cell_angle_beta   114.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuIr2
_chemical_formula_sum   'Li1 Cu1 Ir2'
_cell_volume   52.64
_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  Li0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.19  0.0  0.09  1.0
  Ir  Ir2  1  0.09  0.9  0.09  1.0
  Ir  Ir3  1  0.37  0.0  0.37  1.0

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