data_[Tl2Cu2Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [8.2219]
_cell_length_b [7.1773]
_cell_length_c [6.7626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TlCu(HgS2)2]
_chemical_formula_sum '[Tl2 Cu2 Hg4 S8]'
_cell_volume [399.0677]
_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
[
  Tl  Tl0  2  0.0000  0.3366  0.5002  1.0
  Cu  Cu1  2  0.0000  0.6675  0.9982  1.0
  Hg  Hg2  4  0.2499  0.8315  0.5004  1.0
  S  S3  4  0.2280  0.8230  0.8868  1.0
  S  S4  2  0.0000  0.3640  0.8865  1.0
  S  S5  2  0.0000  0.6677  0.3405  1.0
]