data_Mn5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   21.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Ni
_chemical_formula_sum   'Mn5 Ni1'
_cell_volume   64.56
_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
  Mn  Mn0  1  0.0  0.0  0.01  1.0
  Mn  Mn1  1  0.0  0.0  0.67  1.0
  Mn  Mn2  1  0.0  0.0  0.33  1.0
  Mn  Mn3  1  0.99  0.0  0.28  1.0
  Mn  Mn4  1  0.99  0.0  0.91  1.0
  Ni  Ni5  1  0.99  0.0  0.59  1.0

data_Mn5Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.48
_cell_length_b   3.99
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn5Ni
_chemical_formula_sum   'Mn5 Ni1'
_cell_volume   64.56
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn0  1  0.09  0.5  0.09  1.0
  Mn  Mn1  1  0.33  0.5  0.33  1.0
  Mn  Mn2  1  0.67  0.5  0.67  1.0
  Mn  Mn3  1  0.72  0.5  0.72  1.0
  Mn  Mn4  1  0.99  0.5  0.99  1.0
  Ni  Ni5  1  0.41  0.5  0.41  1.0

Mn Mn Mn Mn Mn Ni
Mn Mn Mn Mn Mn Ni 0 4 - o - 1 5 - o o 2 3 - o o 
Mn5Ni crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mn5Ni cluster. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one Mn(5) atom. The Mn(1)-Mn(5) bond length is 0.66 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(5) and one Ni(1) atom. The Mn(2)-Mn(5) bond length is 1.60 Å. The Mn(2)-Ni(1) bond length is 0.57 Å. In the third Mn site, Mn(3) is bonded in a linear geometry to one Mn(4) and one Ni(1) atom. The Mn(3)-Mn(4) bond length is 0.34 Å. The Mn(3)-Ni(1) bond length is 1.73 Å. In the fourth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one Mn(3) atom. In the fifth Mn site, Mn(5) is bonded in a distorted linear geometry to one Mn(1) and one Mn(2) atom. Ni(1) is bonded in a distorted single-bond geometry to one Mn(2) and one Mn(3) atom.