data_[Li4Tl4Hg4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0037]
_cell_length_b [4.3721]
_cell_length_c [10.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTlHgSe2]
_chemical_formula_sum '[Li4 Tl4 Hg4 Se8]'
_cell_volume [537.8186]
_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  0.1337  0.5000  0.9212  1.0
  Tl  Tl1  4  0.1598  0.0000  0.6561  1.0
  Hg  Hg2  4  0.0750  0.0000  0.2230  1.0
  Se  Se3  4  0.0568  0.5000  0.3540  1.0
  Se  Se4  4  0.1747  0.0000  0.0735  1.0
]