data_[Cd2Sn2Hg4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.9652]
_cell_length_b [7.7243]
_cell_length_c [7.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CdSn(HgSe2)2]
_chemical_formula_sum '[Cd2 Sn2 Hg4 Se8]'
_cell_volume [521.7911]
_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
[
  Cd  Cd0  2  0.0000  0.8212  0.5021  1.0
  Sn  Sn1  2  0.0000  0.1654  0.0068  1.0
  Hg  Hg2  4  0.2498  0.6646  0.9985  1.0
  Se  Se3  4  0.2410  0.6620  0.3631  1.0
  Se  Se4  2  0.0000  0.1574  0.4057  1.0
  Se  Se5  2  0.0000  0.8185  0.8623  1.0
]