data_Mn4NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4NbBr
_chemical_formula_sum   'Mn4 Nb1 Br1'
_cell_volume   84.29
_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  Mn1  1  0.34  0.34  0.62  1.0
  Mn  Mn2  1  0.34  0.62  0.34  1.0
  Mn  Mn3  1  0.62  0.34  0.34  1.0
  Mn  Mn4  1  0.62  0.62  0.62  1.0
  Nb  Nb5  1  0.22  0.22  0.22  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mn4NbBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4NbBr
_chemical_formula_sum   'Mn12 Nb3 Br3'
_cell_volume   252.86
_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  9  0.09  0.18  0.57  1.0
  Mn  Mn1  3  0.0  0.0  0.38  1.0
  Nb  Nb2  3  0.0  0.0  0.78  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Nb Br
NbMn4Br crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 13-coordinate geometry to three equivalent Mn(2), six equivalent Mn(1), and four equivalent Br(1) atoms. All Nb(1)-Mn(2) bond lengths are 2.95 Å. There are three shorter (2.51 Å) and three longer (2.70 Å) Nb(1)-Mn(1) bond lengths. There is one shorter (2.65 Å) and three longer (3.15 Å) Nb(1)-Br(1) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1), two equivalent Mn(1), and one Br(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.36 Å. The Mn(1)-Br(1) bond length is 2.39 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to three equivalent Nb(1) and three equivalent Br(1) atoms. All Mn(2)-Br(1) bond lengths are 2.90 Å. Br(1) is bonded in a 10-coordinate geometry to four equivalent Nb(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.