data_Li2LaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   137.16
_cell_angle_beta   134.02
_cell_angle_gamma   64.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaIr
_chemical_formula_sum   'Li2 La1 Ir1'
_cell_volume   75.6
_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  0.97  0.0  0.38  1.0
  Li  Li3  1  0.0  0.11  0.18  1.0
  La  La1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.56  1.0

data_Li2LaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.21
_cell_length_c   5.39
_cell_angle_alpha   112.99
_cell_angle_beta   111.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaIr
_chemical_formula_sum   'Li2 La1 Ir1'
_cell_volume   75.6
_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  0.38  0.41  1.0
  Li  Li1  1  0.89  0.07  0.07  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.56  0.56  1.0

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