data_[Nb2Se6]
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_1/m]
_cell_length_a [5.2819]
_cell_length_b [3.5131]
_cell_length_c [9.7775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSe3]
_chemical_formula_sum '[Nb2 Se6]'
_cell_volume [180.7652]
_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  2  0.2751  0.2500  0.6605  1.0
  Se  Se1  2  0.0572  0.7500  0.8213  1.0
  Se  Se2  2  0.2426  0.7500  0.4533  1.0
  Se  Se3  2  0.4572  0.2500  0.1785  1.0
]