data_[Cu2Si2Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2322]
_cell_length_b [7.7328]
_cell_length_c [6.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuSi(HgS2)2]
_chemical_formula_sum '[Cu2 Si2 Hg4 S8]'
_cell_volume [359.7340]
_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
[
  Cu  Cu0  2  0.0000  0.1125  0.5129  1
  Si  Si1  2  0.0000  0.8206  0.9955  1
  Hg  Hg2  4  0.2049  0.3433  0.0069  1
  S  S3  4  0.2467  0.3072  0.5840  1
  S  S4  2  0.0000  0.0615  0.1530  1
  S  S5  2  0.0000  0.8386  0.6568  1
]