data_[Zn2Hg2Se4]
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 [C2/m]
_cell_length_a [7.6154]
_cell_length_b [3.8439]
_cell_length_c [6.7876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnHgSe2]
_chemical_formula_sum '[Zn2 Hg2 Se4]'
_cell_volume [197.3642]
_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
[
  Zn  Zn0  2  0.0000  0.5000  0.5000  1
  Hg  Hg1  2  0.0000  0.0000  0.0000  1
  Se  Se2  4  0.1695  0.0000  0.7021  1
]