data_[As4Pd16S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  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 [14.6959]
_cell_length_b [4.1400]
_cell_length_c [6.0488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [As2Pd8S]
_chemical_formula_sum '[As4 Pd16 S2]'
_cell_volume [344.9627]
_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
[
  As  As0  4  0.1760  0.0000  0.6851  1.0
  Pd  Pd1  4  0.0307  0.0000  0.7991  1.0
  Pd  Pd2  4  0.0895  0.5000  0.4465  1.0
  Pd  Pd3  4  0.1703  0.5000  0.9648  1.0
  Pd  Pd4  4  0.2000  0.0000  0.3068  1.0
  S  S5  2  0.0000  0.5000  0.0000  1.0
]