data_BaMnNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnNb
_chemical_formula_sum   'Ba1 Mn1 Nb1'
_cell_volume   70.42
_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
  Ba  Ba0  1  0.64  0.64  0.64  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.92  0.92  0.92  1.0

data_BaMnNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMnNb
_chemical_formula_sum   'Ba3 Mn3 Nb3'
_cell_volume   211.27
_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
  Ba  Ba0  3  0.0  0.0  0.36  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.08  1.0

Ba Mn Nb
Ba Mn Nb 0 1 o + + 0 1 + o + 0 1 + + o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 - - - 
BaNbMn crystallizes in the trigonal R3m space group. Ba(1) is bonded to four equivalent Nb(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing BaMn3Nb4 hexagonal pyramids. There are three shorter (2.75 Å) and one longer (3.15 Å) Ba(1)-Nb(1) bond length. All Ba(1)-Mn(1) bond lengths are 2.69 Å. Nb(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Mn(1) atom. The Nb(1)-Mn(1) bond length is 0.95 Å. Mn(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one Nb(1) atom.