data_[Cs4Ba2Au4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [C2/m]
_cell_length_a [14.1986]
_cell_length_b [9.0416]
_cell_length_c [10.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ba(AuI3)2]
_chemical_formula_sum '[Cs4 Ba2 Au4 I12]'
_cell_volume [1171.1404]
_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
[
  Cs  Cs0  4  0.2147  0.5000  0.2039  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Au  Au2  4  0.0003  0.0000  0.2294  1.0
  I  I3  8  0.0540  0.2804  0.8118  1.0
  I  I4  4  0.2379  0.0000  0.3952  1.0
]