data_[Cu8Hg4S4I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.6300]
_cell_length_b [7.3447]
_cell_length_c [7.0023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu2HgSI2]
_chemical_formula_sum '[Cu8 Hg4 S4 I8]'
_cell_volume [649.5596]
_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  8  0.1549  0.3324  0.2849  1.0
  Hg  Hg1  4  0.0000  0.0725  0.8806  1.0
  S  S2  4  0.0000  0.2120  0.1975  1.0
  I  I3  8  0.1713  0.3296  0.6631  1.0
]