data_[Cu2Hg6S8]
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 [Pmn2_1]
_cell_length_a [8.1181]
_cell_length_b [7.0440]
_cell_length_c [6.7241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuHg3S4]
_chemical_formula_sum '[Cu2 Hg6 S8]'
_cell_volume [384.5099]
_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  0.1699  0.0039  1.0
  Hg  Hg1  4  0.2498  0.6700  0.9979  1.0
  Hg  Hg2  2  0.0000  0.8400  0.5009  1.0
  S  S3  4  0.2296  0.3214  0.1160  1.0
  S  S4  2  0.0000  0.1722  0.6647  1.0
  S  S5  2  0.0000  0.8661  0.1179  1.0
]