data_[Ba16Sn4Ir2]
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/m]
_cell_length_a [21.0591]
_cell_length_b [5.9962]
_cell_length_c [7.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Sn2Ir]
_chemical_formula_sum '[Ba16 Sn4 Ir2]'
_cell_volume [944.3469]
_cell_formula_units_Z [2]
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  4  0.0224  0.0000  0.7956  1.0
  Ba  Ba1  4  0.0939  0.5000  0.4024  1.0
  Ba  Ba2  4  0.1450  0.5000  0.9360  1.0
  Ba  Ba3  4  0.2121  0.0000  0.2808  1.0
  Sn  Sn4  4  0.1841  0.0000  0.7073  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]