data_[La12Au2S4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3499]
_cell_length_b [12.6855]
_cell_length_c [8.3313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6AuS2I3]
_chemical_formula_sum '[La12 Au2 S4 I6]'
_cell_volume [743.9803]
_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
[
  La  La0  8  0.2427  0.1753  0.2031  1.0
  La  La1  4  0.2176  0.5000  0.1984  1.0
  Au  Au2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3325  0.0000  1.0
  I  I4  4  0.0000  0.1615  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]