data_[Cu4Hg4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.5234]
_cell_length_b [7.1454]
_cell_length_c [4.3174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuHgSe2]
_chemical_formula_sum '[Cu4 Hg4 Se8]'
_cell_volume [417.1757]
_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
[
  Cu  Cu0  4  0.1654  0.0243  0.9531  1.0
  Hg  Hg1  4  0.1290  0.4777  0.4553  1.0
  Se  Se2  4  0.0927  0.1103  0.4531  1.0
  Se  Se3  4  0.1747  0.6767  0.9530  1.0
]