data_LiIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   122.65
_cell_angle_beta   122.65
_cell_angle_gamma   85.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Cl
_chemical_formula_sum   'Li1 Ir2 Cl1'
_cell_volume   60.96
_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  Li3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.29  1.0
  Ir  Ir2  1  0.0  0.15  0.65  1.0
  Cl  Cl0  1  0.15  0.0  0.65  1.0

data_LiIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   4.48
_cell_angle_alpha   118.67
_cell_angle_beta   118.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Cl
_chemical_formula_sum   'Li1 Ir2 Cl1'
_cell_volume   60.96
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.5  0.15  0.5  1.0
  Ir  Ir2  1  0.71  0.0  0.71  1.0
  Cl  Cl3  1  0.35  0.0  0.5  1.0

Li Ir Ir Cl