data_[Cu4Hg4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.2572]
_cell_length_b [4.3374]
_cell_length_c [6.4940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuHgS2]
_chemical_formula_sum '[Cu4 Hg4 S8]'
_cell_volume [364.8313]
_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  0.1747  0.6664  0.9135  1.0
  Hg  Hg1  4  0.1165  0.0335  0.2986  1.0
  S  S2  4  0.0073  0.6508  0.6687  1.0
  S  S3  4  0.2303  0.4111  0.2366  1.0
]