data_[Zn4Hg4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3109]
_cell_length_b [8.4969]
_cell_length_c [6.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ZnHgSe2]
_chemical_formula_sum '[Zn4 Hg4 Se8]'
_cell_volume [431.8887]
_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
[
  Zn  Zn0  4  0.0779  0.8743  0.0011  1.0
  Hg  Hg1  4  0.0883  0.3757  0.9979  1.0
  Se  Se2  4  0.0683  0.8884  0.6424  1.0
  Se  Se3  4  0.0970  0.3618  0.6085  1.0
]