data_[La16Fe2Au6I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
  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 [15.2627]
_cell_length_b [8.6918]
_cell_length_c [9.6138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8FeAu3I4]
_chemical_formula_sum '[La16 Fe2 Au6 I8]'
_cell_volume [1083.6073]
_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  0.0123  0.2258  0.3127  1.0
  La  La1  4  0.2218  0.0000  0.6931  1.0
  La  La2  4  0.2335  0.5000  0.7007  1.0
  Fe  Fe3  2  0.0000  0.0000  0.5000  1.0
  Au  Au4  4  0.2500  0.2500  0.5000  1.0
  Au  Au5  2  0.0000  0.5000  0.5000  1.0
  I  I6  4  0.2500  0.2500  0.0000  1.0
  I  I7  2  0.0000  0.0000  0.0000  1.0
  I  I8  2  0.0000  0.5000  0.0000  1.0
]