data_[Cs2Sc2Au2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.7465]
_cell_length_b [12.1063]
_cell_length_c [8.1849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsScAuI6]
_chemical_formula_sum '[Cs2 Sc2 Au2 I12]'
_cell_volume [848.9078]
_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  2  0.0000  0.0756  0.0000  1
  Sc  Sc1  2  0.0000  0.6785  0.5000  1
  Au  Au2  2  0.0000  0.3190  0.5000  1
  I  I3  4  0.0983  0.4874  0.7282  1
  I  I4  4  0.1573  0.8117  0.7569  1
  I  I5  4  0.2157  0.1627  0.6462  1
]