data_[Nb8V16S12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6149]
_cell_length_b [5.4885]
_cell_length_c [11.4089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2V4(SN)3]
_chemical_formula_sum '[Nb8 V16 S12 N12]'
_cell_volume [581.0758]
_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  8  0.0430  0.4223  0.3963  1
  V  V1  8  0.1097  0.1063  0.5843  1
  V  V2  8  0.2354  0.0727  0.9164  1
  S  S3  8  0.1784  0.4069  0.7493  1
  S  S4  4  0.0000  0.0619  0.2500  1
  N  N5  8  0.0926  0.2219  0.9991  1
  N  N6  4  0.2500  0.2500  0.5000  1
]