data_[Na4Tl8Hg4Br20]
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
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3938]
_cell_length_b [20.1327]
_cell_length_c [14.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaTl2HgBr5]
_chemical_formula_sum '[Na4 Tl8 Hg4 Br20]'
_cell_volume [1251.8382]
_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  0.2078  0.0290  1.0
  Tl  Tl1  4  0.0000  0.1326  0.6738  1.0
  Tl  Tl2  4  0.0000  0.1439  0.3239  1.0
  Hg  Hg3  4  0.0000  0.4476  0.4261  1.0
  Br  Br4  4  0.0000  0.0450  0.0414  1.0
  Br  Br5  4  0.0000  0.2919  0.6700  1.0
  Br  Br6  4  0.0000  0.3157  0.3809  1.0
  Br  Br7  4  0.0000  0.3533  0.0093  1.0
  Br  Br8  4  0.0000  0.4863  0.7696  1.0
]