data_[Na4Al4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7438]
_cell_length_b [25.1742]
_cell_length_c [6.1857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAlBr4]
_chemical_formula_sum '[Na4 Al4 Br16]'
_cell_volume [964.3902]
_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  4  0.0000  0.3725  0.2500  1.0
  Al  Al1  4  0.0000  0.1270  0.7500  1.0
  Br  Br2  8  0.2044  0.1836  0.1717  1.0
  Br  Br3  8  0.2209  0.0678  0.7646  1.0
]