data_[Ce4Zr8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6651]
_cell_length_b [9.1988]
_cell_length_c [6.0751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeZr2Ir]
_chemical_formula_sum '[Ce4 Zr8 Ir4]'
_cell_volume [372.4693]
_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  0.0292  0.2500  0.8575  1
  Zr  Zr1  8  0.1890  0.0558  0.3487  1
  Ir  Ir2  4  0.1155  0.7500  0.5804  1
]