data_[Na8Zr4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8151]
_cell_length_b [8.5225]
_cell_length_c [8.0808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2ZrBr5]
_chemical_formula_sum '[Na8 Zr4 Br20]'
_cell_volume [882.5597]
_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  8  0.1766  0.0023  0.4500  1
  Zr  Zr1  4  0.0025  0.2500  0.0750  1
  Br  Br2  8  0.0823  0.0396  0.8386  1
  Br  Br3  4  0.0010  0.2500  0.4276  1
  Br  Br4  4  0.1738  0.7500  0.1358  1
  Br  Br5  4  0.2120  0.2500  0.1627  1
]