data_[Li2Hg4As2Se8]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.6070]
_cell_length_b [7.9718]
_cell_length_c [6.7538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiHg2AsSe4]
_chemical_formula_sum '[Li2 Hg4 As2 Se8]'
_cell_volume [463.4041]
_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  0.8437  0.4818  1.0
  Hg  Hg1  4  0.2404  0.6693  0.0032  1.0
  As  As2  2  0.0000  0.1748  0.9867  1.0
  Se  Se3  4  0.2483  0.6629  0.4036  1.0
  Se  Se4  2  0.0000  0.1652  0.3555  1.0
  Se  Se5  2  0.0000  0.8394  0.8624  1.0
]