data_LiIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   6.91
_cell_angle_alpha   111.1
_cell_angle_beta   111.1
_cell_angle_gamma   39.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Cl
_chemical_formula_sum   'Li1 Ir2 Cl1'
_cell_volume   73.31
_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  0.75  0.0  0.91  1.0
  Ir  Ir1  1  0.7  0.0  0.99  1.0
  Ir  Ir2  1  0.86  0.0  0.09  1.0
  Cl  Cl0  1  0.05  0.0  0.96  1.0

data_LiIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.24
_cell_length_c   6.68
_cell_angle_alpha   74.76
_cell_angle_beta   77.55
_cell_angle_gamma   70.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Cl
_chemical_formula_sum   'Li1 Ir2 Cl1'
_cell_volume   73.31
_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  0.84  0.91  1.0
  Ir  Ir1  1  0.0  0.7  0.99  1.0
  Ir  Ir2  1  0.0  0.77  0.09  1.0
  Cl  Cl3  1  0.0  0.09  0.96  1.0

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