data_Zn2Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   4.84
_cell_angle_alpha   102.86
_cell_angle_beta   102.86
_cell_angle_gamma   59.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Ni3O8
_chemical_formula_sum   'Zn2 Ni3 O8'
_cell_volume   129.89
_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
  Zn  Zn0  1  0.82  0.0  0.58  1.0
  Zn  Zn1  1  0.77  0.0  0.1  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.29  0.4  0.34  1.0
  Ni  Ni4  1  0.29  0.6  0.34  1.0
  O  O5  1  0.13  0.0  0.67  1.0
  O  O6  1  0.46  0.0  0.0  1.0
  O  O7  1  0.07  0.0  0.87  1.0
  O  O8  1  0.52  0.0  0.81  1.0
  O  O9  1  0.94  0.45  0.1  1.0
  O  O10  1  0.94  0.55  0.1  1.0
  O  O11  1  0.65  0.45  0.58  1.0
  O  O12  1  0.65  0.55  0.58  1.0

data_Zn2Ni3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   5.65
_cell_length_c   5.67
_cell_angle_alpha   119.89
_cell_angle_beta   102.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Ni3O8
_chemical_formula_sum   'Zn2 Ni3 O8'
_cell_volume   129.89
_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
  Zn  Zn0  1  0.42  0.0  0.18  1.0
  Zn  Zn1  1  0.9  0.0  0.23  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.66  0.4  0.11  1.0
  Ni  Ni4  1  0.66  0.6  0.3  1.0
  O  O5  1  0.13  0.0  0.93  1.0
  O  O6  1  0.19  0.0  0.48  1.0
  O  O7  1  0.33  0.0  0.87  1.0
  O  O8  1  0.42  0.45  0.8  1.0
  O  O9  1  0.42  0.55  0.9  1.0
  O  O10  1  0.9  0.45  0.51  1.0
  O  O11  1  0.9  0.55  0.61  1.0
  O  O12  1  1.0  0.0  0.54  1.0

Zn Zn Ni Ni Ni O O O O O O O O
Zn Zn Ni Ni Ni O O O O O O O O 0 2 + o + 0 7 + o o 0 5 + o o 1 6 o o o 1 8 o o - 1 2 + o o 2 7 o o - 3 4 o o o 5 7 o o o 6 8 o o - 9 10 o o o 11 12 o o o 
Ni3Zn2O8 crystallizes in the triclinic P1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Zn(2), one O(3), and one O(5) atom. The Ni(1)-Zn(2) bond length is 1.49 Å. The Ni(1)-O(3) bond length is 0.81 Å. The Ni(1)-O(5) bond length is 2.33 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one Ni(3), one O(2), one O(5), one O(6), and one O(7) atom. The Ni(2)-Ni(3) bond length is 1.09 Å. The Ni(2)-O(2) bond length is 2.36 Å. The Ni(2)-O(5) bond length is 2.01 Å. The Ni(2)-O(6) bond length is 1.95 Å. The Ni(2)-O(7) bond length is 2.19 Å. In the third Ni site, Ni(3) is bonded in a 5-coordinate geometry to one Ni(2), one O(1), one O(6), one O(7), and one O(8) atom. The Ni(3)-O(1) bond length is 2.36 Å. The Ni(3)-O(6) bond length is 2.19 Å. The Ni(3)-O(7) bond length is 1.95 Å. The Ni(3)-O(8) bond length is 2.01 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(7) atom. The Zn(1)-O(1) bond length is 1.70 Å. The Zn(1)-O(3) bond length is 1.77 Å. The Zn(1)-O(4) bond length is 2.23 Å. The Zn(1)-O(7) bond length is 2.22 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one Ni(1), one O(2), one O(4), and one O(6) atom. The Zn(2)-O(2) bond length is 1.70 Å. The Zn(2)-O(4) bond length is 1.77 Å. The Zn(2)-O(6) bond length is 2.22 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(3), one Zn(1), and one O(3) atom. The O(1)-O(3) bond length is 1.08 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(2), one Zn(2), and one O(4) atom. The O(2)-O(4) bond length is 1.08 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Ni(1), one Zn(1), and one O(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), and one O(6) atom. The O(5)-O(6) bond length is 0.59 Å. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ni(2), one Ni(3), one Zn(2), and one O(5) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ni(2), one Ni(3), one Zn(1), and one O(8) atom. The O(7)-O(8) bond length is 0.59 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ni(3) and one O(7) atom.