data_LiNi5O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi5O5F
_chemical_formula_sum   'Li1 Ni5 O5 F1'
_cell_volume   112.28
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.48  0.48  0.16  1.0
  Ni  Ni2  1  0.0  0.0  0.24  1.0
  Ni  Ni3  1  0.48  0.48  0.37  1.0
  Ni  Ni4  1  0.0  0.0  0.5  1.0
  Ni  Ni5  1  0.48  0.48  0.58  1.0
  O  O6  1  0.0  0.0  0.12  1.0
  O  O7  1  0.48  0.48  0.25  1.0
  O  O8  1  0.0  0.0  0.37  1.0
  O  O9  1  0.48  0.48  0.5  1.0
  O  O10  1  0.0  0.0  0.63  1.0
  F  F11  1  0.48  0.48  0.0  1.0

data_LiNi5O5F
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNi5O5F
_chemical_formula_sum   'Li2 Ni10 O10 F2'
_cell_volume   224.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.24  1.0
  Ni  Ni2  2  0.0  0.0  0.5  1.0
  Ni  Ni3  2  0.48  0.0  0.16  1.0
  Ni  Ni4  2  0.48  0.0  0.37  1.0
  Ni  Ni5  2  0.48  0.0  0.58  1.0
  O  O6  2  0.0  0.0  0.12  1.0
  O  O7  2  0.0  0.0  0.37  1.0
  O  O8  2  0.0  0.0  0.63  1.0
  O  O9  2  0.48  0.0  0.25  1.0
  O  O10  2  0.48  0.0  0.5  1.0
  F  F11  2  0.48  0.0  0.0  1.0

Li Ni Ni Ni Ni Ni O O O O O F