data_[Cd6Hg2Se8]
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 [Pmn2_1]
_cell_length_a [8.8242]
_cell_length_b [7.6218]
_cell_length_c [7.1959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cd3HgSe4]
_chemical_formula_sum '[Cd6 Hg2 Se8]'
_cell_volume [483.9708]
_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  4  0.2499  0.3331  0.9977  1.0
  Cd  Cd1  2  0.0000  0.1670  0.4979  1.0
  Hg  Hg2  2  0.0000  0.8331  0.9983  1.0
  Se  Se3  4  0.2483  0.3348  0.3722  1.0
  Se  Se4  2  0.0000  0.1687  0.8724  1.0
  Se  Se5  2  0.0000  0.8337  0.3764  1.0
]