data_MnNbNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNbNi2
_chemical_formula_sum   'Mn1 Nb1 Ni2'
_cell_volume   53.19
_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  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.52  1.0
  Ni  Ni2  1  0.87  0.0  0.44  1.0
  Ni  Ni3  1  0.87  0.0  0.61  1.0

data_MnNbNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNbNi2
_chemical_formula_sum   'Mn1 Nb1 Ni2'
_cell_volume   53.19
_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  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.52  1.0
  Ni  Ni2  1  0.87  0.0  0.44  1.0
  Ni  Ni3  1  0.87  0.0  0.61  1.0

Mn Nb Ni Ni
Mn Nb Ni Ni 0 3 - o - 0 0 o + o 0 0 + o o 0 2 - o o 1 2 - o o 1 3 - o o 
NbMnNi2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. The Nb(1)-Ni(1) bond length is 0.69 Å. The Nb(1)-Ni(2) bond length is 0.69 Å. Mn(1) is bonded to four equivalent Mn(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing MnMn4Ni2 octahedra. The corner-sharing octahedra are not tilted. All Mn(1)-Mn(1) bond lengths are 2.75 Å. The Mn(1)-Ni(1) bond length is 3.12 Å. The Mn(1)-Ni(2) bond length is 2.78 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Nb(1) and one Mn(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Nb(1) and one Mn(1) atom.