data_[Zn2Cu8Sn4Hg2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.8347]
_cell_length_b [11.0477]
_cell_length_c [7.8427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ZnCu4Sn2HgS8]
_chemical_formula_sum '[Zn2 Cu8 Sn4 Hg2 S16]'
_cell_volume [678.8292]
_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
[
  Zn  Zn0  2  0.0000  0.4997  0.5000  1.0
  Cu  Cu1  4  0.2480  0.7500  0.7467  1.0
  Cu  Cu2  2  0.0000  0.5021  0.0000  1.0
  Cu  Cu3  2  0.0000  0.9978  0.5000  1.0
  Sn  Sn4  4  0.2497  0.7501  0.2538  1.0
  Hg  Hg5  2  0.0000  0.0005  0.0000  1.0
  S  S6  4  0.0113  0.6207  0.7537  1.0
  S  S7  4  0.0126  0.1283  0.2728  1.0
  S  S8  4  0.2290  0.3694  0.0124  1.0
  S  S9  4  0.2442  0.8815  0.5112  1.0
]