data_[Na4Li4Tl8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1182]
_cell_length_b [19.4862]
_cell_length_c [13.6858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaLiTl2Br5]
_chemical_formula_sum '[Na4 Li4 Tl8 Br20]'
_cell_volume [1098.2674]
_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  0.1834  0.0174  1.0
  Li  Li1  4  0.0000  0.4564  0.4402  1.0
  Tl  Tl2  4  0.0000  0.1059  0.6882  1.0
  Tl  Tl3  4  0.0000  0.1423  0.3218  1.0
  Br  Br4  4  0.0000  0.0330  0.0386  1.0
  Br  Br5  4  0.0000  0.2880  0.6797  1.0
  Br  Br6  4  0.0000  0.3341  0.3650  1.0
  Br  Br7  4  0.0000  0.3361  0.9906  1.0
  Br  Br8  4  0.0000  0.4759  0.7825  1.0
]