data_[Nb8Se8]
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_12_12_1]
_cell_length_a [4.9459]
_cell_length_b [6.4385]
_cell_length_c [10.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NbSe]
_chemical_formula_sum '[Nb8 Se8]'
_cell_volume [330.2172]
_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  0.1474  0.4370  0.2329  1
  Nb  Nb1  4  0.1802  0.1214  0.0483  1
  Se  Se2  4  0.1612  0.9256  0.7867  1
  Se  Se3  4  0.1798  0.5162  0.9826  1
]