data_[La12Fe2S4I6]
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
  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 [7.4484]
_cell_length_b [12.6949]
_cell_length_c [8.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6FeS2I3]
_chemical_formula_sum '[La12 Fe2 S4 I6]'
_cell_volume [734.1091]
_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  0.2184  0.1535  0.1885  1.0
  La  La1  4  0.2363  0.5000  0.2025  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3318  0.0000  1.0
  I  I4  4  0.0000  0.1752  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]