data_[Tl12Au2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9966]
_cell_length_b [4.1147]
_cell_length_c [14.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6AuS3]
_chemical_formula_sum '[Tl12 Au2 S6]'
_cell_volume [611.0234]
_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  0.1306  0.2500  0.9492  1.0
  Tl  Tl1  2  0.1409  0.7500  0.4800  1.0
  Tl  Tl2  2  0.1637  0.2500  0.2512  1.0
  Tl  Tl3  2  0.2465  0.2500  0.7258  1.0
  Tl  Tl4  2  0.4063  0.7500  0.0618  1.0
  Tl  Tl5  2  0.4802  0.2500  0.3582  1.0
  Au  Au6  2  0.0396  0.7500  0.6540  1.0
  S  S7  2  0.1466  0.7500  0.1082  1.0
  S  S8  2  0.3384  0.2500  0.5515  1.0
  S  S9  2  0.4258  0.7500  0.8220  1.0
]