data_[Na96Se24I40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.8126]
_cell_length_b [17.8126]
_cell_length_c [17.8126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na12Se3I5]
_chemical_formula_sum '[Na96 Se24 I40]'
_cell_volume [5651.7325]
_cell_formula_units_Z [8]
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  96  0.0112  0.0825  0.6556  1
  Se  Se1  24  0.0000  0.2500  0.1250  1
  I  I2  24  0.0000  0.2500  0.3750  1
  I  I3  16  0.0000  0.0000  0.0000  1
]