data_[Ca8Ga20Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3011]
_cell_length_b [24.6955]
_cell_length_c [6.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2Ga5Ir3]
_chemical_formula_sum '[Ca8 Ga20 Ir12]'
_cell_volume [733.8517]
_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  4  0.0000  0.1749  0.2776  1
  Ca  Ca1  4  0.0000  0.4792  0.2383  1
  Ga  Ga2  4  0.0000  0.0509  0.4090  1
  Ga  Ga3  4  0.0000  0.1237  0.7418  1
  Ga  Ga4  4  0.0000  0.2883  0.4902  1
  Ga  Ga5  4  0.0000  0.2929  0.0867  1
  Ga  Ga6  4  0.0000  0.3999  0.6017  1
  Ir  Ir7  4  0.0000  0.0526  0.0206  1
  Ir  Ir8  4  0.0000  0.2262  0.7926  1
  Ir  Ir9  4  0.0000  0.3917  0.9767  1
]