data_[Li4Ir4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2678]
_cell_length_b [8.8739]
_cell_length_c [5.0545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiIrO3]
_chemical_formula_sum '[Li4 Ir4 O12]'
_cell_volume [219.7308]
_cell_formula_units_Z [4]
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  2  0.0000  0.6347  0.5000  1
  Li  Li1  2  0.0000  0.9962  0.5000  1
  Ir  Ir2  2  0.0000  0.1763  0.0000  1
  Ir  Ir3  2  0.0000  0.8360  0.0000  1
  O  O4  4  0.2047  0.0065  0.2364  1
  O  O5  4  0.2228  0.8164  0.7635  1
  O  O6  4  0.2365  0.1854  0.7744  1
]