data_[Ba8Au4I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.8595]
_cell_length_b [9.4956]
_cell_length_c [21.9765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba4Au2I5]
_chemical_formula_sum '[Ba8 Au4 I10]'
_cell_volume [1014.0900]
_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  0.0000  0.0000  0.2937  1
  Ba  Ba1  4  0.0000  0.2761  0.0000  1
  Au  Au2  4  0.0000  0.0000  0.4381  1
  I  I3  8  0.0000  0.2420  0.1673  1
  I  I4  2  0.0000  0.5000  0.5000  1
]