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 [12.5766]
_cell_length_b [3.3024]
_cell_length_c [15.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2PdS5]
_chemical_formula_sum '[Nb8 Pd4 S20]'
_cell_volume [625.4091]
_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  0.0702  0.5000  0.1816  1.0
  Nb  Nb1  4  0.1457  0.0000  0.3755  1.0
  Pd  Pd2  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  2  0.0000  0.0000  0.5000  1.0
  S  S4  4  0.0044  0.5000  0.6890  1.0
  S  S5  4  0.0786  0.0000  0.8809  1.0
  S  S6  4  0.1467  0.5000  0.5045  1.0
  S  S7  4  0.1692  0.0000  0.1142  1.0
  S  S8  4  0.2438  0.5000  0.3065  1.0
]