data_MnV2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnV2B
_chemical_formula_sum   'Mn1 V2 B1'
_cell_volume   43.19
_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  Mn1  1  0.78  0.78  0.78  1.0
  V  V2  1  0.39  0.39  0.39  1.0
  V  V3  1  0.18  0.18  0.18  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MnV2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnV2B
_chemical_formula_sum   'Mn3 V6 B3'
_cell_volume   129.56
_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  0.22  1.0
  V  V1  3  0.0  0.0  0.61  1.0
  V  V2  3  0.0  0.0  0.82  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mn V V B
Mn V V B 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 
V2MnB crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one V(2), three equivalent Mn(1), and three equivalent B(1) atoms. The V(1)-V(2) bond length is 2.08 Å. All V(1)-Mn(1) bond lengths are 2.34 Å. All V(1)-B(1) bond lengths are 2.34 Å. In the second V site, V(2) is bonded in a single-bond geometry to one V(1) and one B(1) atom. The V(2)-B(1) bond length is 1.71 Å. Mn(1) is bonded in a distorted single-bond geometry to three equivalent V(1) and one B(1) atom. The Mn(1)-B(1) bond length is 2.08 Å. B(1) is bonded in a 2-coordinate geometry to one V(2), three equivalent V(1), and one Mn(1) atom.