data_Li4Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.1
_cell_angle_alpha   106.85
_cell_angle_beta   106.85
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li4 Cr3 Ni1 O8'
_cell_volume   145.48
_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  0.81  0.0  0.39  1.0
  Li  Li1  1  0.71  0.0  0.42  1.0
  Li  Li2  1  0.56  0.48  0.0  1.0
  Li  Li3  1  0.56  0.52  0.0  1.0
  Cr  Cr4  1  0.26  0.47  0.4  1.0
  Cr  Cr5  1  0.26  0.53  0.4  1.0
  Cr  Cr6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.12  0.0  0.0  1.0
  O  O8  1  0.49  0.0  0.27  1.0
  O  O9  1  0.64  0.0  0.22  1.0
  O  O10  1  0.67  0.57  0.65  1.0
  O  O11  1  0.86  0.43  0.16  1.0
  O  O12  1  0.86  0.57  0.16  1.0
  O  O13  1  0.04  0.0  0.53  1.0
  O  O14  1  0.67  0.43  0.65  1.0
  O  O15  1  0.89  0.0  0.59  1.0

data_Li4Cr3NiO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   60.09
_cell_angle_beta   73.15
_cell_angle_gamma   73.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li4 Cr3 Ni1 O8'
_cell_volume   145.48
_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  0.44  0.48  1.0
  Li  Li1  1  0.0  0.44  0.52  1.0
  Li  Li2  1  0.39  0.19  0.0  1.0
  Li  Li3  1  0.42  0.29  0.0  1.0
  Cr  Cr4  1  0.0  0.0  0.0  1.0
  Cr  Cr5  1  0.4  0.74  0.47  1.0
  Cr  Cr6  1  0.4  0.74  0.53  1.0
  Ni  Ni7  1  0.0  0.88  0.0  1.0
  O  O8  1  0.16  0.14  0.43  1.0
  O  O9  1  0.16  0.14  0.57  1.0
  O  O10  1  0.22  0.36  0.0  1.0
  O  O11  1  0.27  0.51  0.0  1.0
  O  O12  1  0.53  0.96  0.0  1.0
  O  O13  1  0.59  0.11  0.0  1.0
  O  O14  1  0.65  0.33  0.43  1.0
  O  O15  1  0.65  0.33  0.57  1.0

Li Li Li Li Cr Cr Cr Ni O O O O O O O O
Li Li Li Li Cr Cr Cr Ni O O O O O O O O 0 1 o o o 0 9 o o o 0 15 o o o 1 9 o o o 1 15 o o o 2 3 o o o 4 5 o o o 6 7 o o o 8 9 o o o 10 14 o o o 11 12 o o o 13 15 - o o 
Li4Cr3NiO8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. The Li(1)-Li(2) bond length is 0.61 Å. The Li(1)-O(2) bond length is 1.14 Å. The Li(1)-O(5) bond length is 2.37 Å. The Li(1)-O(6) bond length is 1.34 Å. The Li(1)-O(7) bond length is 2.34 Å. The Li(1)-O(8) bond length is 0.99 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(1), one O(1), one O(2), one O(5), and one O(7) atom. The Li(2)-O(1) bond length is 1.34 Å. The Li(2)-O(2) bond length is 0.99 Å. The Li(2)-O(5) bond length is 2.34 Å. The Li(2)-O(7) bond length is 2.37 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Li(4), one O(4), and one O(7) atom. The Li(3)-Li(4) bond length is 0.24 Å. The Li(3)-O(4) bond length is 1.63 Å. The Li(3)-O(7) bond length is 1.97 Å. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one Li(3), one O(4), one O(5), and one O(7) atom. The Li(4)-O(4) bond length is 1.60 Å. The Li(4)-O(5) bond length is 1.86 Å. The Li(4)-O(7) bond length is 1.92 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Cr(2), one O(1), one O(4), one O(5), and one O(7) atom. The Cr(1)-Cr(2) bond length is 0.32 Å. The Cr(1)-O(1) bond length is 2.40 Å. The Cr(1)-O(4) bond length is 2.45 Å. The Cr(1)-O(5) bond length is 2.21 Å. The Cr(1)-O(7) bond length is 2.27 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one Cr(1), one O(5), one O(6), and one O(7) atom. The Cr(2)-O(5) bond length is 2.27 Å. The Cr(2)-O(6) bond length is 2.40 Å. The Cr(2)-O(7) bond length is 2.21 Å. In the third Cr site, Cr(3) is bonded in a distorted single-bond geometry to one Ni(1), one O(4), and one O(6) atom. The Cr(3)-Ni(1) bond length is 0.68 Å. The Cr(3)-O(4) bond length is 2.21 Å. The Cr(3)-O(6) bond length is 2.66 Å. Ni(1) is bonded in a distorted single-bond geometry to one Cr(3), one O(1), one O(4), and one O(6) atom. The Ni(1)-O(1) bond length is 2.23 Å. The Ni(1)-O(4) bond length is 2.25 Å. The Ni(1)-O(6) bond length is 2.29 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Ni(1), and one O(2) atom. The O(1)-O(2) bond length is 1.00 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), and one O(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one O(7) atom. The O(3)-O(7) bond length is 0.84 Å. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Cr(1), one Cr(3), one Ni(1), and one O(5) atom. The O(4)-O(5) bond length is 0.84 Å. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one O(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Cr(2), one Cr(3), one Ni(1), and one O(8) atom. The O(6)-O(8) bond length is 1.00 Å. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one O(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(1) and one O(6) atom.