data_[Na96Pb24Br40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.8801]
_cell_length_b [17.8801]
_cell_length_c [17.8801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na12Pb3Br5]
_chemical_formula_sum '[Na96 Pb24 Br40]'
_cell_volume [5716.2334]
_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  0.0228  0.0696  0.6514  1
  Pb  Pb1  24  0.0000  0.2500  0.1250  1
  Br  Br2  24  0.0000  0.2500  0.3750  1
  Br  Br3  16  0.0000  0.0000  0.0000  1
]