data_[Ca12Si12Ir8]
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 [Cmcm]
_cell_length_a [4.2286]
_cell_length_b [10.8277]
_cell_length_c [14.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Si3Ir2]
_chemical_formula_sum '[Ca12 Si12 Ir8]'
_cell_volume [664.1095]
_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  0.0000  0.0688  0.6096  1.0
  Ca  Ca1  4  0.0000  0.3673  0.7500  1.0
  Si  Si2  8  0.0000  0.3412  0.5378  1.0
  Si  Si3  4  0.0000  0.3308  0.2500  1.0
  Ir  Ir4  8  0.0000  0.2137  0.1041  1.0
]