data_[Cd4Hg4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.6164]
_cell_length_b [4.4080]
_cell_length_c [7.6224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CdHgSe2]
_chemical_formula_sum '[Cd4 Hg4 Se8]'
_cell_volume [483.5899]
_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
[
  Cd  Cd0  2  0.0952  0.0000  0.6616  1
  Cd  Cd1  2  0.3460  0.0000  0.4118  1
  Hg  Hg2  2  0.0958  0.5000  0.1627  1
  Hg  Hg3  2  0.3449  0.5000  0.9095  1
  Se  Se4  2  0.1566  0.5000  0.8465  1
  Se  Se5  2  0.1595  0.0000  0.3522  1
  Se  Se6  2  0.4076  0.0000  0.0998  1
  Se  Se7  2  0.4086  0.5000  0.5960  1
]