data_[Na4La8I16]
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 [Imm2]
_cell_length_a [9.6634]
_cell_length_b [10.3037]
_cell_length_c [10.9726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Na(LaI2)2]
_chemical_formula_sum '[Na4 La8 I16]'
_cell_volume [1092.5336]
_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
[
  Na  Na0  2  0.0000  0.0000  0.7067  1.0
  Na  Na1  2  0.0000  0.5000  0.0965  1.0
  La  La2  4  0.0000  0.2164  0.3472  1.0
  La  La3  4  0.2215  0.0000  0.1478  1.0
  I  I4  4  0.0000  0.2092  0.0486  1.0
  I  I5  4  0.0000  0.2984  0.6503  1.0
  I  I6  4  0.2044  0.5000  0.3355  1.0
  I  I7  4  0.2193  0.0000  0.4439  1.0
]