data_[La24In3Si9I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.0032]
_cell_length_b [9.0032]
_cell_length_c [23.1339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La8InSi3I4]
_chemical_formula_sum '[La24 In3 Si9 I12]'
_cell_volume [1623.9376]
_cell_formula_units_Z [3]
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  18  0.0128  0.5064  0.2631  1.0
  La  La1  6  0.0000  0.0000  0.2663  1.0
  In  In2  3  0.0000  0.0000  0.0000  1.0
  Si  Si3  9  0.0000  0.5000  0.0000  1.0
  I  I4  9  0.0000  0.5000  0.5000  1.0
  I  I5  3  -0.0000  -0.0000  0.5000  1.0
]