data_[Sn12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0244]
_cell_length_b [6.1522]
_cell_length_c [7.2675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn3Ir2]
_chemical_formula_sum '[Sn12 Ir8]'
_cell_volume [447.8924]
_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
[
  Sn  Sn0  8  0.1872  0.4069  0.7760  1.0
  Sn  Sn1  4  0.0000  0.1032  0.2500  1.0
  Ir  Ir2  8  0.0706  0.2664  0.9939  1.0
]