data_[Nb1Cl2F5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2231]
_cell_length_b [5.4989]
_cell_length_c [7.3518]
_cell_angle_alpha [78.1921]
_cell_angle_beta [78.8722]
_cell_angle_gamma [64.8162]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbCl2F5]
_chemical_formula_sum '[Nb1 Cl2 F5]'
_cell_volume [185.6971]
_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  0.9846  0.9931  0.9428  1.0
  Cl  Cl1  1  0.5351  0.4177  0.4743  1.0
  Cl  Cl2  1  0.7875  0.6188  0.4264  1.0
  F  F3  1  0.0891  0.9946  0.1732  1.0
  F  F4  1  0.1852  0.6078  0.9695  1.0
  F  F5  1  0.2014  0.0180  0.7091  1.0
  F  F6  1  0.6351  0.9703  0.9448  1.0
  F  F7  1  0.8050  0.3798  0.9139  1.0
]