data_[Nb9Pd3S18]
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 [R-3]
_cell_length_a [5.9095]
_cell_length_b [5.9095]
_cell_length_c [18.6025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nb3PdS6]
_chemical_formula_sum '[Nb9 Pd3 S18]'
_cell_volume [562.6136]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3323  1.0
  Nb  Nb1  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd2  3  -0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0005  0.3399  0.5835  1.0
]