data_LiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   52.55
_cell_angle_beta   52.55
_cell_angle_gamma   52.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr
_chemical_formula_sum   'Li2 Ir2'
_cell_volume   63.71
_cell_formula_units_Z   2
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  0.0  0.0  0.46  1.0
  Li  Li3  1  0.0  0.0  0.86  1.0
  Ir  Ir0  1  0.0  0.0  0.13  1.0
  Ir  Ir1  1  0.0  0.0  0.2  1.0

data_LiIr
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.33
_cell_length_b   4.23
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   120.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   LiIr
_chemical_formula_sum   'Li4 Ir4'
_cell_volume   127.42
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  -0.0  0.0  0.3  1.0
  Ir  Ir1  4  0.0  0.0  0.04  1.0

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