data_[Nb2P8S20Cl10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7020]
_cell_length_b [11.0382]
_cell_length_c [11.6315]
_cell_angle_alpha [71.3093]
_cell_angle_beta [68.1128]
_cell_angle_gamma [67.6301]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbP4(S2Cl)5]
_chemical_formula_sum '[Nb2 P8 S20 Cl10]'
_cell_volume [1045.4700]
_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
[
  Nb  Nb0  2  0.0442  0.1334  0.3372  1
  P  P1  2  0.0116  0.3279  0.7627  1
  P  P2  2  0.3028  0.0448  0.8400  1
  P  P3  2  0.3083  0.3558  0.8416  1
  P  P4  2  0.3854  0.2707  0.5587  1
  S  S5  2  0.0635  0.1225  0.8515  1
  S  S6  2  0.0685  0.4331  0.8540  1
  S  S7  2  0.1459  0.3493  0.5705  1
  S  S8  2  0.2060  0.6004  0.2262  1
  S  S9  2  0.3495  0.8588  0.9226  1
  S  S10  2  0.3570  0.4517  0.9261  1
  S  S11  2  0.3581  0.1507  0.9312  1
  S  S12  2  0.4364  0.0655  0.6477  1
  S  S13  2  0.4421  0.3760  0.6496  1
  S  S14  2  0.4963  0.7093  0.6169  1
  Cl  Cl15  2  0.0780  0.7851  0.8179  1
  Cl  Cl16  2  0.1353  0.7104  0.5415  1
  Cl  Cl17  2  0.1405  0.0127  0.5355  1
  Cl  Cl18  2  0.2120  0.9439  0.2563  1
  Cl  Cl19  2  0.2278  0.2430  0.2591  1
]