The material described by NiCu3H6(O3Cl)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted octahedral geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the second Ni site, Ni(2) is bonded in a distorted octahedral geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(11), one O(3), one O(6), one O(8), one Cl(2), and one Cl(3) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(12), one O(4), one O(5), one O(7), one Cl(1), and one Cl(4) atom. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(1), one O(10), one O(11), one O(6), one Cl(2), and one Cl(3) atom. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to one O(12), one O(2), one O(5), one O(9), one Cl(1), and one Cl(4) atom. In the fifth Cu site, Cu(5) is bonded in a distorted square co-planar geometry to one O(1), one O(3), one O(7), one O(9), one Cl(1), and one Cl(3) atom. In the sixth Cu site, Cu(6) is bonded in a distorted square co-planar geometry to one O(10), one O(2), one O(4), one O(8), one Cl(2), and one Cl(4) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) and one Cl(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) and one Cl(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(9) and one Cl(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) and one Cl(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(1) and one Cl(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(2) and one Cl(3) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(11) and one Cl(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(12) and one Cl(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(7) and one Cl(2) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(8) and one Cl(1) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(3) and one Cl(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(4) and one Cl(3) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(3), one Cu(5), and one H(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(4), one Cu(6), and one H(6) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(1), one Cu(5), and one H(11) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(2), one Cu(6), and one H(12) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(2), one Cu(4), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(1), one Cu(3), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(2), one Cu(5), and one H(9) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(1), one Cu(6), and one H(10) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(4), one Cu(5), and one H(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(3), one Cu(6), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(1), one Cu(3), and one H(7) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(2), one Cu(4), and one H(8) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Cu(2), one Cu(4), one Cu(5), one H(1), one H(10), and one H(4) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(3), one Cu(6), one H(2), one H(3), and one H(9) atom. In the third Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(3), one Cu(5), one H(12), one H(6), and one H(7) atom. In the fourth Cl site, Cl(4) is bonded in a 6-coordinate geometry to one Cu(2), one Cu(4), one Cu(6), one H(11), one H(5), and one H(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3NiH6(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   6.090
_cell_length_c   6.093
_cell_angle_alpha   69.798
_cell_angle_beta   69.918
_cell_angle_gamma   70.156
_symmetry_Int_Tables_number   1
_cell_volume   192.642
_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
  Cl  Cl0  1  0.819  0.820  0.820  1.0
  Cl  Cl1  1  0.181  0.180  0.180  1.0
  Cu  Cu2  1  0.500  0.500  1.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  H  H5  1  0.177  0.776  0.777  1.0
  H  H6  1  0.776  0.777  0.178  1.0
  H  H7  1  0.224  0.223  0.822  1.0
  H  H8  1  0.823  0.224  0.223  1.0
  H  H9  1  0.776  0.177  0.778  1.0
  H  H10  1  0.224  0.822  0.222  1.0
  Ni  Ni11  1  0.500  0.500  0.501  1.0
  O  O12  1  0.269  0.268  0.642  1.0
  O  O13  1  0.270  0.642  0.269  1.0
  O  O14  1  0.357  0.730  0.731  1.0
  O  O15  1  0.731  0.357  0.731  1.0
  O  O16  1  0.732  0.732  0.358  1.0
  O  O17  1  0.643  0.270  0.270  1.0
[/CIF]
.
The material described by NiCu3H6(O3Cl)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted octahedral geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the second Ni site, Ni(2) is bonded in a distorted octahedral geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(11), one O(3), one O(6), one O(8), one Cl(2), and one Cl(3) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(12), one O(4), one O(5), one O(7), one Cl(1), and one Cl(4) atom. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one O(1), one O(10), one O(11), one O(6), one Cl(2), and one Cl(3) atom. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to one O(12), one O(2), one O(5), one O(9), one Cl(1), and one Cl(4) atom. In the fifth Cu site, Cu(5) is bonded in a distorted square co-planar geometry to one O(1), one O(3), one O(7), one O(9), one Cl(1), and one Cl(3) atom. In the sixth Cu site, Cu(6) is bonded in a distorted square co-planar geometry to one O(10), one O(2), one O(4), one O(8), one Cl(2), and one Cl(4) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) and one Cl(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) and one Cl(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(9) and one Cl(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) and one Cl(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(1) and one Cl(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(2) and one Cl(3) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(11) and one Cl(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(12) and one Cl(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(7) and one Cl(2) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(8) and one Cl(1) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(3) and one Cl(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(4) and one Cl(3) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(3), one Cu(5), and one H(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(4), one Cu(6), and one H(6) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(1), one Cu(5), and one H(11) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(2), one Cu(6), and one H(12) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(2), one Cu(4), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(1), one Cu(3), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(2), one Cu(5), and one H(9) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(1), one Cu(6), and one H(10) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(4), one Cu(5), and one H(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(3), one Cu(6), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ni(2), one Cu(1), one Cu(3), and one H(7) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ni(1), one Cu(2), one Cu(4), and one H(8) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Cu(2), one Cu(4), one Cu(5), one H(1), one H(10), and one H(4) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(3), one Cu(6), one H(2), one H(3), and one H(9) atom. In the third Cl site, Cl(3) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(3), one Cu(5), one H(12), one H(6), and one H(7) atom. In the fourth Cl site, Cl(4) is bonded in a 6-coordinate geometry to one Cu(2), one Cu(4), one Cu(6), one H(11), one H(5), and one H(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3NiH6(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   6.090
_cell_length_c   6.093
_cell_angle_alpha   69.798
_cell_angle_beta   69.918
_cell_angle_gamma   70.156
_symmetry_Int_Tables_number   1
_cell_volume   192.642
_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
  Cl  Cl0  1  0.819  0.820  0.820  1.0
  Cl  Cl1  1  0.181  0.180  0.180  1.0
  Cu  Cu2  1  0.500  0.500  1.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  H  H5  1  0.177  0.776  0.777  1.0
  H  H6  1  0.776  0.777  0.178  1.0
  H  H7  1  0.224  0.223  0.822  1.0
  H  H8  1  0.823  0.224  0.223  1.0
  H  H9  1  0.776  0.177  0.778  1.0
  H  H10  1  0.224  0.822  0.222  1.0
  Ni  Ni11  1  0.500  0.500  0.501  1.0
  O  O12  1  0.269  0.268  0.642  1.0
  O  O13  1  0.270  0.642  0.269  1.0
  O  O14  1  0.357  0.730  0.731  1.0
  O  O15  1  0.731  0.357  0.731  1.0
  O  O16  1  0.732  0.732  0.358  1.0
  O  O17  1  0.643  0.270  0.270  1.0
[/CIF]
.