data_[Cs12Au4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [17.9961]
_cell_length_b [7.1734]
_cell_length_c [12.0899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6Au2I]
_chemical_formula_sum '[Cs12 Au4 I2]'
_cell_volume [1318.8124]
_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  0.0308  0.0000  0.2085  1.0
  Cs  Cs1  4  0.1437  0.5000  0.5594  1.0
  Cs  Cs2  4  0.2088  0.5000  0.1021  1.0
  Au  Au3  4  0.1864  0.0000  0.0933  1.0
  I  I4  2  0.0000  0.0000  0.5000  1.0
]