data_[Ba2Tl2Au4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.5654]
_cell_length_b [8.5654]
_cell_length_c [14.1362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [BaTl(AuI4)2]
_chemical_formula_sum '[Ba2 Tl2 Au4 I16]'
_cell_volume [1037.1147]
_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  0.2500  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Au  Au2  2  0.0000  0.0000  0.5000  1.0
  Au  Au3  2  0.0000  0.5000  0.7500  1.0
  I  I4  8  0.0465  0.3121  0.4756  1.0
  I  I5  8  0.0637  0.8106  0.7722  1.0
]