data_[Nb1Fe1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3155]
_cell_length_b [5.3477]
_cell_length_c [5.7141]
_cell_angle_alpha [63.0387]
_cell_angle_beta [64.1852]
_cell_angle_gamma [61.4043]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbFeF6]
_chemical_formula_sum '[Nb1 Fe1 F6]'
_cell_volume [122.0591]
_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  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  1  0.5000  0.5000  0.5000  1.0
  F  F2  2  0.1427  0.7613  0.7518  1.0
  F  F3  2  0.2478  0.6386  0.2502  1.0
  F  F4  2  0.3492  0.1332  0.7625  1.0
]