data_[Li12Ni4O4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [C2/m]
_cell_length_a [9.6920]
_cell_length_b [2.9553]
_cell_length_c [10.1191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3NiOF3]
_chemical_formula_sum '[Li12 Ni4 O4 F12]'
_cell_volume [284.9230]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.0037  0.0000  0.2561  1.0
  Li  Li1  4  0.2496  0.5000  0.8821  1.0
  Li  Li2  2  0.0000  0.5000  0.0000  1.0
  Li  Li3  2  0.0000  0.5000  0.5000  1.0
  Ni  Ni4  4  0.2439  0.5000  0.3825  1.0
  O  O5  4  0.1256  0.0000  0.4345  1.0
  F  F6  4  0.1248  0.5000  0.1803  1.0
  F  F7  4  0.1253  0.0000  0.9391  1.0
  F  F8  4  0.1299  0.5000  0.7002  1.0
]