data_[Ba8Sn4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [10.4590]
_cell_length_b [6.5504]
_cell_length_c [8.2787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2SnIr2]
_chemical_formula_sum '[Ba8 Sn4 Ir8]'
_cell_volume [555.1933]
_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
[
  Ba  Ba0  8  0.1447  0.3663  0.6397  1.0
  Sn  Sn1  4  0.0000  0.0850  0.2500  1.0
  Ir  Ir2  8  0.1461  0.1527  0.0064  1.0
]