data_[La12C4S2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  C  2.5500  0.7000  0.3000
  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 [7.0309]
_cell_length_b [12.1798]
_cell_length_c [8.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6C2SI3]
_chemical_formula_sum '[La12 C4 S2 I6]'
_cell_volume [676.2052]
_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  0.2366  0.1775  0.1774  1.0
  La  La1  4  0.2042  0.5000  0.1767  1.0
  C  C2  4  0.0000  0.3332  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1633  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]