data_[Na8Tl4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9818]
_cell_length_b [11.9733]
_cell_length_c [10.5783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2TlBr5]
_chemical_formula_sum '[Na8 Tl4 Br20]'
_cell_volume [1255.5368]
_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  0.5000  0.0000  1
  Na  Na1  4  0.2500  0.2500  0.5000  1
  Tl  Tl2  4  0.0000  0.1247  0.7500  1
  Br  Br3  8  0.0241  0.2457  0.5581  1
  Br  Br4  8  0.2152  0.0009  0.4271  1
  Br  Br5  4  0.0000  0.3749  0.2500  1
]