data_[Cs2Au2I6]
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 [P1]
_cell_length_a [8.3140]
_cell_length_b [8.8072]
_cell_length_c [9.0038]
_cell_angle_alpha [76.2625]
_cell_angle_beta [65.7939]
_cell_angle_gamma [66.1171]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsAuI3]
_chemical_formula_sum '[Cs2 Au2 I6]'
_cell_volume [547.8097]
_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  1  0.1713  0.0532  0.5497  1.0
  Cs  Cs1  1  0.6021  0.4558  0.1452  1.0
  Au  Au2  1  0.8690  0.7076  0.3271  1.0
  Au  Au3  1  0.8747  0.0414  0.3306  1.0
  I  I4  1  0.1013  0.5332  0.4799  1.0
  I  I5  1  0.1117  0.1077  0.0512  1.0
  I  I6  1  0.2957  0.7215  0.8914  1.0
  I  I7  1  0.4761  0.4089  0.7556  1.0
  I  I8  1  0.6284  0.8721  0.1800  1.0
  I  I9  1  0.6449  0.0425  0.6326  1.0
]