data_[Ca8Y24Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3599]
_cell_length_b [13.7867]
_cell_length_c [7.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaY3Ir]
_chemical_formula_sum '[Ca8 Y24 Ir8]'
_cell_volume [1225.5166]
_cell_formula_units_Z [8]
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  0.1167  0.3099  0.6190  1
  Y  Y1  8  0.1169  0.0694  0.4571  1
  Y  Y2  8  0.1291  0.4276  0.1611  1
  Y  Y3  8  0.1383  0.1774  0.0352  1
  Ir  Ir4  4  0.0000  0.0828  0.7500  1
  Ir  Ir5  4  0.0000  0.2662  0.2500  1
]