data_[Al4Pd16S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9816]
_cell_length_b [4.2167]
_cell_length_c [5.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2Pd8S]
_chemical_formula_sum '[Al4 Pd16 S2]'
_cell_volume [334.6996]
_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
[
  Al  Al0  4  0.1838  0.0000  0.7143  1.0
  Pd  Pd1  4  0.0234  0.0000  0.7695  1.0
  Pd  Pd2  4  0.0990  0.5000  0.4325  1.0
  Pd  Pd3  4  0.1536  0.5000  0.9543  1.0
  Pd  Pd4  4  0.2075  0.0000  0.2938  1.0
  S  S5  2  0.0000  0.5000  0.0000  1.0
]