data_[Cs4Zn4Hg2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [17.6079]
_cell_length_b [4.1460]
_cell_length_c [8.1053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Zn2HgSe4]
_chemical_formula_sum '[Cs4 Zn4 Hg2 Se8]'
_cell_volume [560.4711]
_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
[
  Cs  Cs0  4  0.1248  0.0000  0.5261  1.0
  Zn  Zn1  4  0.1766  0.5000  0.9881  1.0
  Hg  Hg2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0345  0.5000  0.7990  1.0
  Se  Se4  4  0.2184  0.0000  0.1743  1.0
]