data_[Ba2Ir8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3905]
_cell_length_b [3.6775]
_cell_length_c [11.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(IrS2)4]
_chemical_formula_sum '[Ba2 Ir8 S16]'
_cell_volume [490.5229]
_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  2  0.0000  0.5000  0.0000  1
  Ir  Ir1  4  0.1326  0.5000  0.4659  1
  Ir  Ir2  4  0.1652  0.0000  0.8187  1
  S  S3  4  0.0484  0.5000  0.7612  1
  S  S4  4  0.1054  0.0000  0.5705  1
  S  S5  4  0.1660  0.0000  0.3525  1
  S  S6  4  0.2046  0.0000  0.0679  1
]