data_[La3I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [9.1009]
_cell_length_b [9.1009]
_cell_length_c [18.9681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [La3I8]
_chemical_formula_sum '[La3 I8]'
_cell_volume [1360.5879]
_cell_formula_units_Z [1]
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  3  0.3231  0.1616  0.4999  1
  I  I1  3  0.1652  0.3305  0.5975  1
  I  I2  3  0.5027  0.0053  0.4059  1
  I  I3  1  0.0000  0.0000  0.3904  1
  I  I4  1  0.6667  0.3333  0.5996  1
]