data_MnNb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb5
_chemical_formula_sum   'Mn1 Nb5'
_cell_volume   107.58
_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  0.72  0.83  0.83  1.0
  Nb  Nb2  1  0.89  0.89  0.89  1.0
  Nb  Nb3  1  0.83  0.72  0.83  1.0
  Nb  Nb4  1  0.83  0.83  0.72  1.0
  Nb  Nb5  1  0.72  0.72  0.72  1.0

data_MnNb5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnNb5
_chemical_formula_sum   'Mn3 Nb15'
_cell_volume   322.73
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Nb  Nb1  9  0.07  0.04  0.21  1.0
  Nb  Nb2  3  0.0  0.0  0.11  1.0
  Nb  Nb3  3  0.0  0.0  0.28  1.0

Mn Nb Nb Nb Nb Nb
Mn Nb Nb Nb Nb Nb 0 2 - - - 1 3 o o o 1 4 o o o 1 2 o o o 1 5 o o o 2 4 o o o 2 3 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
(Nb)4MnNb is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three MnNb clusters and three Nb clusters. In each MnNb cluster, Nb(2) is bonded in a distorted single-bond geometry to one Mn(1) atom. The Nb(2)-Mn(1) bond length is 1.47 Å. Mn(1) is bonded in a single-bond geometry to one Nb(2) atom. In each Nb cluster, there are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Nb(3) and two equivalent Nb(1) atoms. The Nb(1)-Nb(3) bond length is 1.03 Å. Both Nb(1)-Nb(1) bond lengths are 0.60 Å. In the second Nb site, Nb(3) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms.