data_[Li4Tl8Hg4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [4.4065]
_cell_length_b [19.1189]
_cell_length_c [13.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTl2HgBr5]
_chemical_formula_sum '[Li4 Tl8 Hg4 Br20]'
_cell_volume [1174.8011]
_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
[
  Li  Li0  4  0.0000  0.4339  0.4342  1.0
  Tl  Tl1  4  0.0000  0.1149  0.6946  1.0
  Tl  Tl2  4  0.0000  0.1259  0.3143  1.0
  Hg  Hg3  4  0.0000  0.2073  0.0234  1.0
  Br  Br4  4  0.0000  0.0632  0.0293  1.0
  Br  Br5  4  0.0000  0.2900  0.6629  1.0
  Br  Br6  4  0.0000  0.3070  0.3751  1.0
  Br  Br7  4  0.0000  0.3474  0.0085  1.0
  Br  Br8  4  0.0000  0.4990  0.7816  1.0
]