data_[Nb12Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4026]
_cell_length_b [20.6120]
_cell_length_c [10.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbSe]
_chemical_formula_sum '[Nb12 Se12]'
_cell_volume [1384.2262]
_cell_formula_units_Z [12]
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  4  0.1463  0.4575  0.5906  1
  Nb  Nb1  4  0.3034  0.4126  0.9244  1
  Nb  Nb2  4  0.3967  0.4715  0.3570  1
  Se  Se3  4  0.1922  0.4172  0.1339  1
  Se  Se4  4  0.3090  0.3656  0.4637  1
  Se  Se5  2  0.0000  0.3639  0.7500  1
  Se  Se6  2  0.5000  0.4131  0.7500  1
]