data_[Ni2O2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2/m]
_cell_length_a [4.1359]
_cell_length_b [2.8967]
_cell_length_c [4.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NiOF]
_chemical_formula_sum '[Ni2 O2 F2]'
_cell_volume [57.2339]
_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
[
  Ni  Ni0  1  0.0000  0.0000  0.0000  1
  Ni  Ni1  1  0.5000  0.5000  0.5000  1
  O  O2  2  0.2486  0.0000  0.3602  1
  F  F3  2  0.2545  0.5000  0.8463  1
]