data_[Nb8Pd4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  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 [12.4134]
_cell_length_b [3.3053]
_cell_length_c [15.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2PdS5]
_chemical_formula_sum '[Nb8 Pd4 S20]'
_cell_volume [613.1558]
_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
[
  Nb  Nb0  4  0.0774  0.5000  0.1809  1
  Nb  Nb1  4  0.1524  0.0000  0.3753  1
  Pd  Pd2  2  0.0000  0.0000  0.0000  1
  Pd  Pd3  2  0.0000  0.0000  0.5000  1
  S  S4  4  0.0027  0.5000  0.3158  1
  S  S5  4  0.0724  0.0000  0.8724  1
  S  S6  4  0.1483  0.5000  0.5060  1
  S  S7  4  0.1731  0.0000  0.1050  1
  S  S8  4  0.2486  0.0000  0.6992  1
]