data_[Cu2Hg4Bi2S8]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.4995]
_cell_length_b [7.1533]
_cell_length_c [6.8055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuHg2BiS4]
_chemical_formula_sum '[Cu2 Hg4 Bi2 S8]'
_cell_volume [413.7777]
_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  0.1659  0.0010  1
  Hg  Hg1  4  0.2490  0.6652  0.0014  1
  Bi  Bi2  2  0.0000  0.8344  0.4953  1
  S  S3  4  0.2175  0.3228  0.8812  1
  S  S4  2  0.0000  0.1826  0.3410  1
  S  S5  2  0.0000  0.8597  0.8975  1
]