data_MnCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo4B
_chemical_formula_sum   'Mn1 Co4 B1'
_cell_volume   64.64
_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  Mn5  1  0.78  0.78  0.78  1.0
  Co  Co1  1  0.98  0.98  0.39  1.0
  Co  Co2  1  0.98  0.39  0.98  1.0
  Co  Co3  1  0.39  0.98  0.98  1.0
  Co  Co4  1  0.39  0.39  0.39  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MnCo4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnCo4B
_chemical_formula_sum   'Mn3 Co12 B3'
_cell_volume   193.91
_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
  Co  Co1  9  0.06  0.53  0.55  1.0
  Co  Co2  3  0.0  0.0  0.61  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mn Co Co Co Co B
Mn Co Co Co Co B 0 3 o o o 0 2 o o o 0 1 o o o 0 4 + o o 0 4 o + o 0 4 o o + 1 5 + + o 1 3 + o - 1 2 o + - 1 4 + o o 1 4 o + o 2 5 + o + 2 3 + - o 2 4 + o o 2 4 o o + 3 5 o + + 3 4 o + o 3 4 o o + 4 5 o o + 4 5 o + o 4 5 + o o 
MnCo4B crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted trigonal planar geometry to three equivalent Co(1), three equivalent Co(2), and one B(1) atom. All Mn(1)-Co(1) bond lengths are 1.55 Å. All Mn(1)-Co(2) bond lengths are 2.68 Å. The Mn(1)-B(1) bond length is 2.45 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one Mn(1), three equivalent Co(2), and one B(1) atom. There are two shorter (2.37 Å) and one longer (3.15 Å) Co(1)-Co(2) bond length. The Co(1)-B(1) bond length is 1.67 Å. In the second Co site, Co(2) is bonded in a 15-coordinate geometry to three equivalent Mn(1), nine equivalent Co(1), and three equivalent B(1) atoms. All Co(2)-B(1) bond lengths are 2.67 Å. B(1) is bonded in a 4-coordinate geometry to one Mn(1), three equivalent Co(1), and three equivalent Co(2) atoms.