data_[Cu8Sn4Hg4Se8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.1633]
_cell_length_b [8.1658]
_cell_length_c [11.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Cu2SnHg(SeS)2]
_chemical_formula_sum '[Cu8 Sn4 Hg4 Se8 S8]'
_cell_volume [755.3512]
_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  0.2500  0.2500  0.2600  1
  Sn  Sn1  4  0.0000  0.0000  0.4927  1
  Hg  Hg2  4  0.0000  0.0000  0.9935  1
  Se  Se3  8  0.0000  0.2430  0.6407  1
  S  S4  8  0.2399  0.0000  0.3562  1
]