data_[Ce6Sn6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [13.2890]
_cell_length_b [4.0059]
_cell_length_c [7.6202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CeSnIr]
_chemical_formula_sum '[Ce6 Sn6 Ir6]'
_cell_volume [405.6587]
_cell_formula_units_Z [6]
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  0.0454  0.0000  0.7736  1
  Ce  Ce1  2  0.2500  0.0000  0.1474  1
  Sn  Sn2  4  0.1232  0.5000  0.4327  1
  Sn  Sn3  2  0.2500  0.5000  0.8066  1
  Ir  Ir4  4  0.1002  0.5000  0.0697  1
  Ir  Ir5  2  0.2500  0.0000  0.5557  1
]