data_[Al4Au4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4205]
_cell_length_b [6.1256]
_cell_length_c [6.7622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlAuS]
_chemical_formula_sum '[Al4 Au4 S4]'
_cell_volume [246.8094]
_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
[
  Al  Al0  4  0.3566  0.6284  0.6890  1
  Au  Au1  4  0.2615  0.2490  0.2616  1
  S  S2  4  0.1540  0.6418  0.3217  1
]