data_[Ce4Si4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.3341]
_cell_length_b [6.3341]
_cell_length_c [6.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CeSiIr]
_chemical_formula_sum '[Ce4 Si4 Ir4]'
_cell_volume [254.1291]
_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
[
  Ce  Ce0  4  0.1234  0.8766  0.3766  1.0
  Si  Si1  4  0.0837  0.4163  0.5837  1.0
  Ir  Ir2  4  0.1879  0.6879  0.8121  1.0
]