data_[Li5Ni1O1F5]
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 [P3m1]
_cell_length_a [3.1840]
_cell_length_b [3.1840]
_cell_length_c [15.1820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Li5NiOF5]
_chemical_formula_sum '[Li5 Ni1 O1 F5]'
_cell_volume [133.2905]
_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
[
  Li  Li0  1  0.0000  0.0000  0.1757  1
  Li  Li1  1  0.0000  0.0000  0.5002  1
  Li  Li2  1  0.0000  0.0000  0.8231  1
  Li  Li3  1  0.3333  0.6667  0.3383  1
  Li  Li4  1  0.3333  0.6667  0.6617  1
  Ni  Ni5  1  0.3333  0.6667  0.0091  1
  O  O6  1  0.0000  0.0000  0.0443  1
  F  F7  1  0.0000  0.0000  0.3755  1
  F  F8  1  0.0000  0.0000  0.6987  1
  F  F9  1  0.3333  0.6667  0.2136  1
  F  F10  1  0.3333  0.6667  0.5373  1
  F  F11  1  0.3333  0.6667  0.8594  1
]