data_Li2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   6.62
_cell_angle_alpha   101.46
_cell_angle_beta   101.46
_cell_angle_gamma   28.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ir
_chemical_formula_sum   'Li4 Ir2'
_cell_volume   86.04
_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  0.56  0.0  0.08  1.0
  Li  Li3  1  0.79  0.0  0.45  1.0
  Li  Li4  1  1.0  0.0  0.02  1.0
  Li  Li5  1  0.23  0.0  0.4  1.0
  Ir  Ir0  1  0.9  0.0  0.54  1.0
  Ir  Ir1  1  0.88  0.0  0.93  1.0

data_Li2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.62
_cell_length_b   5.24
_cell_length_c   6.62
_cell_angle_alpha   101.46
_cell_angle_beta   90.0
_cell_angle_gamma   104.47
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li2Ir
_chemical_formula_sum   'Li4 Ir2'
_cell_volume   86.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.1  0.28  1.0
  Li  Li1  2  0.0  0.33  0.66  1.0
  Ir  Ir2  2  0.0  0.01  0.8  1.0

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