data_[Cu16Hg16S32]
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/c]
_cell_length_a [12.1488]
_cell_length_b [9.6601]
_cell_length_c [12.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuHgS2]
_chemical_formula_sum '[Cu16 Hg16 S32]'
_cell_volume [1409.8999]
_cell_formula_units_Z [16]
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  0.0911  0.2705  0.6414  1
  Cu  Cu1  8  0.1383  0.4510  0.3460  1
  Hg  Hg2  8  0.1260  0.0434  0.3573  1
  Hg  Hg3  8  0.1462  0.2806  0.1135  1
  S  S4  8  0.0399  0.4255  0.9549  1
  S  S5  8  0.2122  0.1672  0.5374  1
  S  S6  8  0.2280  0.3868  0.7691  1
  S  S7  4  0.0000  0.1390  0.7500  1
  S  S8  4  0.0000  0.3067  0.2500  1
]