data_[Tl4P2Au2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  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 [6.6257]
_cell_length_b [6.8424]
_cell_length_c [9.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl2PAuS4]
_chemical_formula_sum '[Tl4 P2 Au2 S8]'
_cell_volume [432.7236]
_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  0.2104  0.2500  0.4529  1.0
  Tl  Tl1  2  0.4503  0.7500  0.1501  1.0
  P  P2  2  0.2799  0.7500  0.7320  1.0
  Au  Au3  2  0.0000  0.0000  0.0000  1.0
  S  S4  4  0.1144  0.0039  0.7729  1.0
  S  S5  2  0.3014  0.7500  0.5216  1.0
  S  S6  2  0.4475  0.2500  0.1611  1.0
]