data_[La4I8]
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 [C2/m]
_cell_length_a [16.0733]
_cell_length_b [4.0700]
_cell_length_c [9.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaI2]
_chemical_formula_sum '[La4 I8]'
_cell_volume [518.3646]
_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  0.1315  0.5000  0.0406  1.0
  I  I1  4  0.0681  0.0000  0.2360  1.0
  I  I2  4  0.1682  0.5000  0.7508  1.0
]