data_Li8NiO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.3
_cell_length_c   5.74
_cell_angle_alpha   91.1
_cell_angle_beta   115.83
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8NiO5F
_chemical_formula_sum   'Li8 Ni1 O5 F1'
_cell_volume   128.6
_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  0.4  0.83  0.77  1.0
  Li  Li1  1  0.53  0.3  0.32  1.0
  Li  Li2  1  0.63  0.54  0.26  1.0
  Li  Li3  1  0.99  0.75  0.09  1.0
  Li  Li4  1  0.77  0.09  0.88  1.0
  Li  Li5  1  0.97  0.03  0.72  1.0
  Li  Li6  1  0.12  0.4  0.81  1.0
  Li  Li7  1  0.26  0.72  0.31  1.0
  Ni  Ni8  1  0.52  0.47  0.89  1.0
  O  O9  1  0.47  0.91  0.83  1.0
  O  O10  1  0.79  0.23  0.16  1.0
  O  O11  1  0.61  0.47  0.13  1.0
  O  O12  1  0.99  0.07  0.8  1.0
  O  O13  1  0.79  0.37  0.79  1.0
  F  F14  1  0.26  0.79  0.38  1.0

data_Li8NiO5F
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.3
_cell_length_c   5.74
_cell_angle_alpha   91.1
_cell_angle_beta   115.83
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8NiO5F
_chemical_formula_sum   'Li8 Ni1 O5 F1'
_cell_volume   128.6
_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  0.12  0.4  0.81  1.0
  Li  Li1  1  0.26  0.72  0.31  1.0
  Li  Li2  1  0.4  0.83  0.77  1.0
  Li  Li3  1  0.53  0.3  0.32  1.0
  Li  Li4  1  0.63  0.54  0.26  1.0
  Li  Li5  1  0.77  0.09  0.88  1.0
  Li  Li6  1  0.97  0.03  0.72  1.0
  Li  Li7  1  0.99  0.75  0.09  1.0
  Ni  Ni8  1  0.52  0.47  0.89  1.0
  O  O9  1  0.47  0.91  0.83  1.0
  O  O10  1  0.61  0.47  0.13  1.0
  O  O11  1  0.79  0.23  0.16  1.0
  O  O12  1  0.79  0.37  0.79  1.0
  O  O13  1  0.99  0.07  0.8  1.0
  F  F14  1  0.26  0.79  0.38  1.0

Li Li Li Li Li Li Li Li Ni O O O O O F
Li8NiO5F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(1) atom. The Li(1)-O(1) bond length is 0.41 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(3), one O(2), one O(3), and one O(5) atom. The Li(2)-Li(3) bond length is 1.27 Å. The Li(2)-O(2) bond length is 2.10 Å. The Li(2)-O(3) bond length is 1.53 Å. The Li(2)-O(5) bond length is 2.33 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one Li(2) and one O(3) atom. The Li(3)-O(3) bond length is 0.79 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one Li(8), one Ni(1), one O(3), one O(4), one O(5), and one F(1) atom. The Li(4)-Li(8) bond length is 1.50 Å. The Li(4)-Ni(1) bond length is 2.05 Å. The Li(4)-O(3) bond length is 2.07 Å. The Li(4)-O(4) bond length is 2.37 Å. The Li(4)-O(5) bond length is 2.18 Å. The Li(4)-F(1) bond length is 1.62 Å. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Li(5)-O(1) bond length is 1.37 Å. The Li(5)-O(2) bond length is 1.70 Å. The Li(5)-O(4) bond length is 1.50 Å. The Li(5)-O(5) bond length is 1.58 Å. In the sixth Li site, Li(6) is bonded in a single-bond geometry to one O(4) atom. The Li(6)-O(4) bond length is 0.43 Å. In the seventh Li site, Li(7) is bonded in a distorted T-shaped geometry to one Ni(1), one O(4), and one O(5) atom. The Li(7)-Ni(1) bond length is 1.79 Å. The Li(7)-O(4) bond length is 1.60 Å. The Li(7)-O(5) bond length is 1.66 Å. In the eighth Li site, Li(8) is bonded in a single-bond geometry to one Li(4) and one F(1) atom. The Li(8)-F(1) bond length is 0.52 Å. Ni(1) is bonded in a distorted single-bond geometry to one Li(4), one Li(7), one O(3), and one O(5) atom. The Ni(1)-O(3) bond length is 1.25 Å. The Ni(1)-O(5) bond length is 2.01 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Li(5) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(2) and one Li(5) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), one Li(4), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(4), one Li(5), one Li(6), and one Li(7) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(7), and one Ni(1) atom. F(1) is bonded in a single-bond geometry to one Li(4) and one Li(8) atom.