data_[Ca8Al4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0201]
_cell_length_b [5.7778]
_cell_length_c [7.5107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2AlIr2]
_chemical_formula_sum '[Ca8 Al4 Ir8]'
_cell_volume [425.8151]
_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
[
  Ca  Ca0  8  0.1464  0.3647  0.1426  1.0
  Al  Al1  4  0.0000  0.0831  0.7500  1.0
  Ir  Ir2  8  0.1370  0.1452  0.5089  1.0
]