data_[Nb16Se8]
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 [C2/m]
_cell_length_a [14.1076]
_cell_length_b [3.4516]
_cell_length_c [9.3774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2Se]
_chemical_formula_sum '[Nb16 Se8]'
_cell_volume [456.2431]
_cell_formula_units_Z [8]
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  0.0845  0.0000  0.3987  1.0
  Nb  Nb1  4  0.0865  0.5000  0.6460  1.0
  Nb  Nb2  4  0.2172  0.0000  0.1242  1.0
  Nb  Nb3  4  0.2436  0.5000  0.3769  1.0
  Se  Se4  4  0.0754  0.5000  0.1843  1.0
  Se  Se5  4  0.1395  0.0000  0.8611  1.0
]