data_[Tl4P4Au4S12]
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 [C2/m]
_cell_length_a [12.4386]
_cell_length_b [6.9777]
_cell_length_c [8.1036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlPAuS3]
_chemical_formula_sum '[Tl4 P4 Au4 S12]'
_cell_volume [616.3061]
_cell_formula_units_Z [4]
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  4  0.2128  0.5000  0.7608  1.0
  P  P1  4  0.0338  0.0000  0.6587  1.0
  Au  Au2  4  0.0000  0.2388  0.0000  1.0
  S  S3  8  0.0499  0.2478  0.3162  1.0
  S  S4  4  0.2167  0.0000  0.8002  1.0
]