data_[Li4Ir20Se32]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.5057]
_cell_length_b [10.5057]
_cell_length_c [10.5057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiIr5Se8]
_chemical_formula_sum '[Li4 Ir20 Se32]'
_cell_volume [1159.5240]
_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  4  0.2500  0.2500  0.7500  1
  Ir  Ir1  16  0.1225  0.1225  0.3775  1
  Ir  Ir2  4  0.0000  0.0000  0.0000  1
  Se  Se3  16  0.1127  0.1127  0.6127  1
  Se  Se4  16  0.1350  0.1350  0.1350  1
]