data_[Ba16Ag4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.4689]
_cell_length_b [5.9133]
_cell_length_c [7.8640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Ag2Ir]
_chemical_formula_sum '[Ba16 Ag4 Ir2]'
_cell_volume [968.5271]
_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  0.0353  0.0000  0.8131  1.0
  Ba  Ba1  4  0.0833  0.5000  0.3908  1.0
  Ba  Ba2  4  0.1519  0.5000  0.9567  1.0
  Ba  Ba3  4  0.2134  0.0000  0.3213  1.0
  Ag  Ag4  4  0.1944  0.0000  0.7420  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]