data_[Na1La3I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.9282]
_cell_length_b [19.0973]
_cell_length_c [7.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NaLa3I8]
_chemical_formula_sum '[Na1 La3 I8]'
_cell_volume [1287.8152]
_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
[
  Na  Na0  1  0.0000  0.5000  0.9863  1
  La  La1  2  0.2606  0.5000  0.4983  1
  La  La2  1  0.5000  0.5000  0.0216  1
  I  I3  4  0.2499  0.3920  0.1687  1
  I  I4  2  0.0000  0.3956  0.6449  1
  I  I5  2  0.5000  0.3938  0.6757  1
]