data_[Nb2Fe2Ni2O8F4]
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
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7689]
_cell_length_b [3.1003]
_cell_length_c [14.2457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbFeNi(O2F)2]
_chemical_formula_sum '[Nb2 Fe2 Ni2 O8 F4]'
_cell_volume [210.6071]
_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  1  0.5082  0.5000  0.5055  1.0
  Nb  Nb1  1  0.5116  0.5000  0.8379  1.0
  Fe  Fe2  1  0.0078  0.0000  0.6744  1.0
  Fe  Fe3  1  0.0092  0.0000  0.3427  1.0
  Ni  Ni4  1  0.4976  0.5000  0.1639  1.0
  Ni  Ni5  1  0.9968  0.0000  0.9946  1.0
  O  O6  1  0.1895  0.5000  0.3992  1.0
  O  O7  1  0.2000  0.5000  0.7294  1.0
  O  O8  1  0.3031  0.0000  0.5614  1.0
  O  O9  1  0.3093  0.0000  0.8949  1.0
  O  O10  1  0.6847  0.0000  0.4312  1.0
  O  O11  1  0.6931  0.0000  0.7652  1.0
  O  O12  1  0.7977  0.5000  0.9313  1.0
  O  O13  1  0.7999  0.5000  0.5972  1.0
  F  F14  1  0.1975  0.5000  0.0658  1.0
  F  F15  1  0.2930  0.0000  0.2331  1.0
  F  F16  1  0.6982  0.0000  0.1041  1.0
  F  F17  1  0.8027  0.5000  0.2682  1.0
]