data_[La12Si4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8039]
_cell_length_b [13.5016]
_cell_length_c [8.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3SiI2]
_chemical_formula_sum '[La12 Si4 I8]'
_cell_volume [809.1070]
_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  8  0.2500  0.1799  0.2089  1.0
  La  La1  4  0.2075  0.5000  0.2030  1.0
  Si  Si2  4  0.0000  0.3323  0.0000  1.0
  I  I3  4  0.0000  0.1589  0.5000  1.0
  I  I4  2  0.0000  0.0000  0.0000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]