data_[Li2Hg4Ge2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.6471]
_cell_length_b [7.4597]
_cell_length_c [6.9846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiHg2GeSe4]
_chemical_formula_sum '[Li2 Hg4 Ge2 Se8]'
_cell_volume [450.5383]
_cell_formula_units_Z [2]
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  2  0.0000  0.1563  0.5020  1.0
  Hg  Hg1  4  0.2472  0.3300  0.9988  1.0
  Ge  Ge2  2  0.0000  0.8234  0.0052  1.0
  Se  Se3  4  0.2419  0.3222  0.6101  1.0
  Se  Se4  2  0.0000  0.1415  0.1321  1.0
  Se  Se5  2  0.0000  0.8423  0.6428  1.0
]