data_[La4I4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2835]
_cell_length_b [4.1121]
_cell_length_c [4.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaIO3]
_chemical_formula_sum '[La4 I4 O12]'
_cell_volume [392.2146]
_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  4  0.1958  0.5000  0.7337  1.0
  I  I1  4  0.0854  0.0000  0.1250  1.0
  O  O2  4  0.0968  0.5000  0.0555  1.0
  O  O3  4  0.1225  0.0000  0.5165  1.0
  O  O4  4  0.2442  0.5000  0.2430  1.0
]