data_[Ca2Ce8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.0823]
_cell_length_b [9.0823]
_cell_length_c [5.6133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Ca(CeIr)4]
_chemical_formula_sum '[Ca2 Ce8 Ir8]'
_cell_volume [463.0302]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Ce  Ce1  8  0.0991  0.3222  0.5670  1
  Ir  Ir2  8  0.1300  0.3014  0.0692  1
]