data_[Na10Tl2Br16]
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 [I-4]
_cell_length_a [10.4104]
_cell_length_b [10.4104]
_cell_length_c [8.6464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5TlBr8]
_chemical_formula_sum '[Na10 Tl2 Br16]'
_cell_volume [937.0712]
_cell_formula_units_Z [2]
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  0.2126  0.2682  0.3667  1
  Na  Na1  2  0.0000  0.0000  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.7500  1
  Br  Br3  8  0.0321  0.7317  0.8733  1
  Br  Br4  8  0.0645  0.7505  0.3936  1
]