data_Li2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ir
_chemical_formula_sum   'Li4 Ir2'
_cell_volume   77.07
_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  0.45  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Li  Li4  1  0.13  0.23  0.68  1.0
  Li  Li5  1  0.0  0.46  0.23  1.0
  Ir  Ir0  1  0.0  0.46  0.68  1.0
  Ir  Ir1  1  0.13  0.23  0.23  1.0

data_Li2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ir
_chemical_formula_sum   'Li4 Ir2'
_cell_volume   77.07
_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  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.0  0.45  1.0
  Li  Li2  1  0.0  0.46  0.23  1.0
  Li  Li3  1  0.13  0.23  0.68  1.0
  Ir  Ir4  1  0.0  0.46  0.68  1.0
  Ir  Ir5  1  0.13  0.23  0.23  1.0

Li Li Li Li Ir Ir
Li Li Li Li Ir Ir 0 5 o o o 0 2 o o o 1 5 o o o 2 4 o o o 3 5 o o o 