data_[Nb2Fe2F12]
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 [C2/m]
_cell_length_a [5.2224]
_cell_length_b [8.6206]
_cell_length_c [5.2819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbFeF6]
_chemical_formula_sum '[Nb2 Fe2 F12]'
_cell_volume [232.8377]
_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  0.0000  0.5000  0.5000  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.2443  0.3539  0.7400  1.0
  F  F3  4  0.2420  0.5000  0.2583  1.0
]