data_[La4Au8I24]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2787]
_cell_length_b [13.5785]
_cell_length_c [7.6701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La(AuI3)2]
_chemical_formula_sum '[La4 Au8 I24]'
_cell_volume [1684.6551]
_cell_formula_units_Z [4]
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  4  0.0000  0.0999  0.2500  1.0
  Au  Au1  8  0.1028  0.4389  0.2648  1.0
  I  I2  8  0.1118  0.3895  0.6116  1.0
  I  I3  8  0.1144  0.0668  0.6077  1.0
  I  I4  8  0.1278  0.2574  0.1261  1.0
]