data_[Nb12V4C6S12]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7266]
_cell_length_b [9.9228]
_cell_length_c [8.8422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb6V2(CS2)3]
_chemical_formula_sum '[Nb12 V4 C6 S12]'
_cell_volume [490.5297]
_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  8  0.1226  0.1664  0.8686  1.0
  Nb  Nb1  4  0.1230  0.5000  0.8672  1.0
  V  V2  4  0.0000  0.1689  0.5000  1.0
  C  C3  4  0.0000  0.3338  0.0000  1.0
  C  C4  2  0.0000  0.0000  0.0000  1.0
  S  S5  8  0.2172  0.6625  0.6630  1.0
  S  S6  4  0.2285  0.0000  0.6650  1.0
]