data_[Nb4S6F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3990]
_cell_length_b [3.2809]
_cell_length_c [18.3438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Nb2S3F2]
_chemical_formula_sum '[Nb4 S6 F4]'
_cell_volume [746.2315]
_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  0.0710  0.0000  0.4946  1
  Nb  Nb1  2  0.2984  0.5000  0.5280  1
  S  S2  2  0.1938  0.0000  0.6023  1
  S  S3  2  0.2416  0.0000  0.4346  1
  S  S4  2  0.4544  0.0000  0.5750  1
  F  F5  2  0.0613  0.5000  0.4200  1
  F  F6  2  0.4204  0.5000  0.4454  1
]