data_[Pd6Au2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.7535]
_cell_length_b [6.2849]
_cell_length_c [4.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Pd3AuS]
_chemical_formula_sum '[Pd6 Au2 S2]'
_cell_volume [169.5016]
_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
[
  Pd  Pd0  4  0.2464  0.2282  0.0614  1.0
  Pd  Pd1  2  0.0000  0.6313  0.0684  1.0
  Au  Au2  2  0.0000  0.3767  0.5621  1.0
  S  S3  2  0.0000  0.9644  0.8687  1.0
]