data_[Li28Tl4Hg12]
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 [Cmcm]
_cell_length_a [3.0455]
_cell_length_b [27.7779]
_cell_length_c [10.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li7TlHg3]
_chemical_formula_sum '[Li28 Tl4 Hg12]'
_cell_volume [889.9627]
_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  8  0.0000  0.2901  0.0951  1
  Li  Li1  8  0.0000  0.3595  0.6156  1
  Li  Li2  8  0.0000  0.4520  0.5123  1
  Li  Li3  4  0.0000  0.4545  0.2500  1
  Tl  Tl4  4  0.0000  0.0494  0.2500  1
  Hg  Hg5  8  0.0000  0.1220  0.6093  1
  Hg  Hg6  4  0.0000  0.2101  0.2500  1
]