data_[Li4Ca8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8476]
_cell_length_b [5.6905]
_cell_length_c [8.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li(CaIr)2]
_chemical_formula_sum '[Li4 Ca8 Ir8]'
_cell_volume [416.2886]
_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  0.0000  0.1130  0.7500  1.0
  Ca  Ca1  8  0.1538  0.3670  0.1531  1.0
  Ir  Ir2  8  0.1291  0.1261  0.5068  1.0
]