data_[Ni2N1F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.4583]
_cell_length_b [2.9142]
_cell_length_c [4.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ni2NF3]
_chemical_formula_sum '[Ni2 N1 F3]'
_cell_volume [60.6546]
_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
[
  Ni  Ni0  1  0.5206  0.0000  0.5224  1
  Ni  Ni1  1  0.9723  0.5000  0.9773  1
  N  N2  1  0.7824  0.0000  0.8215  1
  F  F3  1  0.2262  0.0000  0.1809  1
  F  F4  1  0.2767  0.5000  0.6751  1
  F  F5  1  0.7217  0.5000  0.3228  1
]