data_[Nb1F5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [16.8623]
_cell_length_b [4.2566]
_cell_length_c [16.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbF5]
_chemical_formula_sum '[Nb1 F5]'
_cell_volume [1048.1571]
_cell_formula_units_Z [1]
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  1  0.5000  0.9221  0.0000  1
  F  F1  2  0.3830  0.0046  0.9851  1
  F  F2  2  0.4495  0.0033  0.8733  1
  F  F3  1  0.5000  0.4686  0.0000  1
]