data_[Ti12Au4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6537]
_cell_length_b [14.4254]
_cell_length_c [4.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3AuS]
_chemical_formula_sum '[Ti12 Au4 S4]'
_cell_volume [332.1227]
_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
[
  Ti  Ti0  4  0.0000  0.0000  0.2589  1
  Ti  Ti1  4  0.0000  0.1948  0.5000  1
  Ti  Ti2  4  0.0000  0.3139  0.0000  1
  Au  Au3  4  0.0000  0.4050  0.5000  1
  S  S4  4  0.0000  0.1449  0.0000  1
]