data_[Li4Tl16Hg4]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.0270]
_cell_length_b [13.6513]
_cell_length_c [9.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTl4Hg]
_chemical_formula_sum '[Li4 Tl16 Hg4]'
_cell_volume [674.0370]
_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  0.3381  0.2829  1.0
  Tl  Tl1  4  0.0000  0.0247  0.8063  1.0
  Tl  Tl2  4  0.0000  0.1695  0.5247  1.0
  Tl  Tl3  4  0.0000  0.3090  0.8077  1.0
  Tl  Tl4  4  0.0000  0.4928  0.5520  1.0
  Hg  Hg5  4  0.0000  0.1706  0.0930  1.0
]