data_[Li2Sc8Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5616]
_cell_length_b [4.5616]
_cell_length_c [13.2038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiSc4Ir3]
_chemical_formula_sum '[Li2 Sc8 Ir6]'
_cell_volume [274.7533]
_cell_formula_units_Z [2]
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  0.0000  0.0000  1
  Sc  Sc1  8  0.0000  0.5000  0.1268  1
  Ir  Ir2  4  0.0000  0.0000  0.2473  1
  Ir  Ir3  2  0.0000  0.0000  0.5000  1
]