data_[Ca8Si36Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3986]
_cell_length_b [7.5292]
_cell_length_c [10.0359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2(Si3Ir)3]
_chemical_formula_sum '[Ca8 Si36 Ir12]'
_cell_volume [900.7054]
_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  0.1728  0.4097  0.2652  1
  Si  Si1  8  0.0578  0.4300  0.9255  1
  Si  Si2  8  0.0913  0.1941  0.7502  1
  Si  Si3  8  0.1143  0.0815  0.0810  1
  Si  Si4  8  0.2036  0.0634  0.3967  1
  Si  Si5  4  0.0000  0.1066  0.2500  1
  Ir  Ir6  8  0.0618  0.2429  0.4967  1
  Ir  Ir7  4  0.2500  0.2500  0.0000  1
]