data_[Cu8Hg4S12]
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 [Cc]
_cell_length_a [6.6409]
_cell_length_b [11.5806]
_cell_length_c [6.6093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2HgS3]
_chemical_formula_sum '[Cu8 Hg4 S12]'
_cell_volume [481.3091]
_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  0.3758  0.2550  0.6422  1
  Cu  Cu1  4  0.3822  0.4177  0.1395  1
  Hg  Hg2  4  0.3699  0.0866  0.1208  1
  S  S3  4  0.0185  0.2301  0.5010  1
  S  S4  4  0.0233  0.3982  0.0325  1
  S  S5  4  0.4643  0.4183  0.4990  1
]