data_MgZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   138.44
_cell_angle_beta   130.6
_cell_angle_gamma   66.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Ni
_chemical_formula_sum   'Mg1 Zn2 Ni1'
_cell_volume   57.18
_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
  Mg  Mg0  1  0.0  0.0  0.01  1.0
  Zn  Zn2  1  0.0  0.0  0.08  1.0
  Zn  Zn3  1  0.0  0.03  0.1  1.0
  Ni  Ni1  1  0.73  0.0  0.95  1.0

data_MgZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.07
_cell_length_c   4.87
_cell_angle_alpha   114.7
_cell_angle_beta   110.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Ni
_chemical_formula_sum   'Mg1 Zn2 Ni1'
_cell_volume   57.18
_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
  Mg  Mg0  1  0.0  0.01  0.01  1.0
  Zn  Zn1  1  0.0  0.08  0.08  1.0
  Zn  Zn2  1  0.97  0.07  0.07  1.0
  Ni  Ni3  1  0.0  0.95  0.22  1.0

Mg Zn Zn Ni
MgNiZn2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgNiZn2 cluster. Mg(1) is bonded in a 2-coordinate geometry to one Ni(1), one Zn(1), and one Zn(2) atom. The Mg(1)-Ni(1) bond length is 1.15 Å. The Mg(1)-Zn(1) bond length is 0.31 Å. The Mg(1)-Zn(2) bond length is 0.33 Å. Ni(1) is bonded in a 3-coordinate geometry to one Mg(1), one Zn(1), and one Zn(2) atom. The Ni(1)-Zn(1) bond length is 1.04 Å. The Ni(1)-Zn(2) bond length is 1.03 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted L-shaped geometry to one Mg(1), one Ni(1), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 0.11 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Mg(1), one Ni(1), and one Zn(1) atom.