data_[Ta2Tl2Hg2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1590]
_cell_length_b [7.6097]
_cell_length_c [9.1349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaTlHgS4]
_chemical_formula_sum '[Ta2 Tl2 Hg2 S8]'
_cell_volume [417.3553]
_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
[
  Ta  Ta0  2  0.1901  0.7500  0.2929  1.0
  Tl  Tl1  2  0.2103  0.2500  0.0871  1.0
  Hg  Hg2  2  0.2875  0.2500  0.6485  1.0
  S  S3  4  0.0324  0.0044  0.7207  1.0
  S  S4  2  0.3494  0.7500  0.0912  1.0
  S  S5  2  0.4515  0.7500  0.5197  1.0
]