data_ZrMn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   131.88
_cell_angle_beta   131.88
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Ni
_chemical_formula_sum   'Zr1 Mn2 Ni1'
_cell_volume   57.79
_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
  Zr  Zr3  1  0.0  0.93  0.94  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.93  0.0  0.94  1.0
  Ni  Ni2  1  0.0  0.0  0.87  1.0

data_ZrMn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   4.74
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Ni
_chemical_formula_sum   'Zr1 Mn2 Ni1'
_cell_volume   57.79
_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
  Zr  Zr0  1  0.0  0.94  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.94  0.0  0.0  1.0
  Ni  Ni3  1  0.87  0.87  0.87  1.0

Zr Mn Mn Ni
ZrMn2Ni crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrMn2Ni cluster. Zr(1) is bonded in a 1-coordinate geometry to one Mn(1), one Mn(2), and one Ni(1) atom. The Zr(1)-Mn(1) bond length is 0.26 Å. The Zr(1)-Mn(2) bond length is 0.37 Å. The Zr(1)-Ni(1) bond length is 0.57 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 0.26 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Zr(1), one Mn(1), and one Ni(1) atom. The Mn(2)-Ni(1) bond length is 0.57 Å. Ni(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Mn(2) atom.