data_[Te4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  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 [19.5878]
_cell_length_b [3.5215]
_cell_length_c [9.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeAuS3]
_chemical_formula_sum '[Te4 Au4 S12]'
_cell_volume [576.0006]
_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
[
  Te  Te0  4  0.1759  0.0000  0.8034  1.0
  Au  Au1  4  0.0718  0.5000  0.3760  1.0
  S  S2  4  0.0052  0.0000  0.7690  1.0
  S  S3  4  0.1569  0.0000  0.5058  1.0
  S  S4  4  0.1968  0.5000  0.1134  1.0
]