data_Li2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.84
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   93.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2IrCl
_chemical_formula_sum   'Li2 Ir1 Cl1'
_cell_volume   57.27
_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  0.1  0.42  0.59  1.0
  Li  Li3  1  0.33  0.42  0.52  1.0
  Ir  Ir1  1  0.8  0.0  0.56  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Li2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   2.84
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   93.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2IrCl
_chemical_formula_sum   'Li2 Ir1 Cl1'
_cell_volume   57.27
_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  0.1  0.42  0.59  1.0
  Li  Li1  1  0.33  0.42  0.52  1.0
  Ir  Ir2  1  0.8  0.0  0.56  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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