data_Li2Si2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54
_cell_length_b   5.09
_cell_length_c   10.53
_cell_angle_alpha   76.12
_cell_angle_beta   27.96
_cell_angle_gamma   75.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Si2NiO6
_chemical_formula_sum   'Li4 Si4 Ni2 O12'
_cell_volume   256.33
_cell_formula_units_Z   2
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  0.48  0.57  0.01  1.0
  Li  Li1  1  0.69  0.28  0.82  1.0
  Li  Li2  1  0.48  0.52  0.82  1.0
  Li  Li3  1  0.69  0.23  0.01  1.0
  Si  Si4  1  0.0  0.58  0.17  1.0
  Si  Si5  1  0.79  0.27  0.37  1.0
  Si  Si6  1  0.38  0.53  0.37  1.0
  Si  Si7  1  0.17  0.22  0.17  1.0
  Ni  Ni8  1  0.58  0.9  0.97  1.0
  Ni  Ni9  1  0.38  0.85  0.77  1.0
  O  O10  1  0.37  0.11  0.93  1.0
  O  O11  1  0.16  0.74  0.13  1.0
  O  O12  1  0.01  0.06  0.13  1.0
  O  O13  1  0.8  0.68  0.93  1.0
  O  O14  1  0.59  0.63  0.7  1.0
  O  O15  1  0.38  0.22  0.89  1.0
  O  O16  1  0.79  0.58  0.89  1.0
  O  O17  1  1.0  0.27  0.7  1.0
  O  O18  1  0.79  0.68  0.52  1.0
  O  O19  1  0.58  0.16  0.72  1.0
  O  O20  1  0.59  0.63  0.72  1.0
  O  O21  1  0.38  0.11  0.52  1.0

data_Li2Si2NiO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   10.53
_cell_angle_alpha   103.88
_cell_angle_beta   103.88
_cell_angle_gamma   90.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Si2NiO6
_chemical_formula_sum   'Li4 Si4 Ni2 O12'
_cell_volume   256.33
_cell_formula_units_Z   2
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  0.06  0.01  0.49  1.0
  Li  Li1  1  0.78  0.82  0.51  1.0
  Li  Li2  1  0.82  0.82  0.3  1.0
  Li  Li3  1  0.93  0.01  0.7  1.0
  Si  Si4  1  0.27  0.37  0.74  1.0
  Si  Si5  1  0.43  0.37  0.16  1.0
  Si  Si6  1  0.56  0.17  0.34  1.0
  Si  Si7  1  0.75  0.17  0.17  1.0
  Ni  Ni8  1  0.45  0.97  0.55  1.0
  Ni  Ni9  1  1.0  0.77  0.15  1.0
  O  O10  1  0.02  0.52  0.9  1.0
  O  O11  1  0.02  0.13  0.29  1.0
  O  O12  1  0.2  0.13  0.14  1.0
  O  O13  1  0.26  0.89  0.68  1.0
  O  O14  1  0.41  0.93  0.3  1.0
  O  O15  1  0.42  0.93  0.73  1.0
  O  O16  1  0.46  0.72  0.3  1.0
  O  O17  1  0.49  0.89  0.27  1.0
  O  O18  1  0.92  0.7  0.29  1.0
  O  O19  1  0.94  0.72  0.31  1.0
  O  O20  1  0.97  0.7  0.7  1.0
  O  O21  1  1.0  0.52  0.31  1.0

Li Li Li Li Si Si Si Si Ni Ni O O O O O O O O O O O O
Li Li Li Li Si Si Si Si Ni Ni O O O O O O O O O O O O 0 2 o o - 0 11 o o o 0 1 o o - 0 20 o o - 0 14 o o - 0 16 o o - 0 8 o o - 0 6 o o o 1 19 o o o 1 3 o o + 1 8 o - o 1 2 o o o 1 17 o o o 2 14 o o o 2 20 o o o 2 9 o o o 2 11 o o + 3 17 o o - 3 16 o o - 3 6 o o o 3 21 o o o 4 5 - o o 4 11 o o o 5 12 + o o 6 17 - o o 6 21 o o o 6 16 o o - 6 13 o o - 7 10 o o - 7 15 o o - 8 16 o o o 8 13 o o o 9 11 o o + 9 12 o + + 9 20 o o o 9 14 o o o 9 21 o + o 10 15 o o o 10 11 o - + 10 19 o o o 11 18 - o o 11 12 o + o 11 20 o o - 11 14 o o - 13 16 o o o 14 20 o o o 14 18 o o o 15 19 o o o 16 17 o o o 17 21 + o o 18 20 o o o 
Li2NiSi2O6 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 Ni(1), one Si(3), one O(11), one O(2), and one O(7) atom. The Li(1)-Ni(1) bond length is 1.95 Å. The Li(1)-Si(3) bond length is 2.76 Å. The Li(1)-O(11) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.34 Å. The Li(1)-O(7) bond length is 2.25 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Ni(1), one O(10), and one O(8) atom. The Li(2)-Ni(1) bond length is 1.98 Å. The Li(2)-O(10) bond length is 2.33 Å. The Li(2)-O(8) bond length is 2.23 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one O(10), one O(11), one O(2), one O(5), and one O(6) atom. The Li(3)-O(10) bond length is 1.88 Å. The Li(3)-O(11) bond length is 0.80 Å. The Li(3)-O(2) bond length is 1.92 Å. The Li(3)-O(5) bond length is 0.79 Å. The Li(3)-O(6) bond length is 1.70 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one Si(3), one O(7), and one O(8) atom. The Li(4)-Si(3) bond length is 2.39 Å. The Li(4)-O(7) bond length is 1.85 Å. The Li(4)-O(8) bond length is 1.60 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one O(4), and one O(7) atom. The Ni(1)-O(4) bond length is 2.02 Å. The Ni(1)-O(7) bond length is 1.97 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one O(12), one O(2), one O(3), and one O(5) atom. The Ni(2)-O(12) bond length is 2.61 Å. The Ni(2)-O(2) bond length is 2.01 Å. The Ni(2)-O(3) bond length is 2.12 Å. The Ni(2)-O(5) bond length is 1.71 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted single-bond geometry to one O(2) and one O(9) atom. The Si(1)-O(2) bond length is 1.65 Å. The Si(1)-O(9) bond length is 2.18 Å. In the second Si site, Si(2) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(3) atom. The Si(2)-O(10) bond length is 2.01 Å. The Si(2)-O(3) bond length is 1.61 Å. In the third Si site, Si(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one O(12), one O(4), one O(7), and one O(8) atom. The Si(3)-O(12) bond length is 2.38 Å. The Si(3)-O(4) bond length is 2.32 Å. The Si(3)-O(7) bond length is 2.33 Å. The Si(3)-O(8) bond length is 2.37 Å. In the fourth Si site, Si(4) is bonded in a 2-coordinate geometry to one O(1) and one O(6) atom. The Si(4)-O(1) bond length is 1.34 Å. The Si(4)-O(6) bond length is 1.42 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Si(4), one O(10), and one O(6) atom. The O(1)-O(10) bond length is 1.12 Å. The O(1)-O(6) bond length is 0.55 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ni(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ni(2) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(1), one Si(3), and one O(7) atom. The O(4)-O(7) bond length is 0.83 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(3), one Ni(2), one O(11), and one O(9) atom. The O(5)-O(11) bond length is 0.21 Å. The O(5)-O(9) bond length is 1.06 Å. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Si(4), one O(1), and one O(10) atom. The O(6)-O(10) bond length is 1.02 Å. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Ni(1), one Si(3), one O(4), and one O(8) atom. The O(7)-O(8) bond length is 1.86 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(2), one Li(4), one Si(3), and one O(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Si(1), one O(11), and one O(5) atom. The O(9)-O(11) bond length is 1.05 Å. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Si(2), one O(1), and one O(6) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Li(1), one Li(3), one O(5), and one O(9) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(2) and one Si(3) atom.