data_MnTc4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTc4B
_chemical_formula_sum   'Mn1 Tc4 B1'
_cell_volume   87.23
_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  0.76  0.76  0.76  1.0
  Tc  Tc2  1  0.63  0.63  0.41  1.0
  Tc  Tc3  1  0.63  0.41  0.63  1.0
  Tc  Tc4  1  0.41  0.63  0.63  1.0
  Tc  Tc5  1  0.41  0.41  0.41  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MnTc4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnTc4B
_chemical_formula_sum   'Mn3 Tc12 B3'
_cell_volume   261.7
_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  0.24  1.0
  Tc  Tc1  9  0.15  0.08  0.44  1.0
  Tc  Tc2  3  0.0  0.0  0.59  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mn Tc Tc Tc Tc B
Mn Tc Tc Tc Tc B 0 5 + o + 0 5 o + + 0 5 + + o 0 5 + + + 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 o + o 0 4 + o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 2 3 o o o 2 4 o o o 2 5 + o + 3 4 o o o 3 5 o + + 4 5 + o o 4 5 o + o 4 5 o o + 
Tc4MnB crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 6-coordinate geometry to one Tc(2), two equivalent Tc(1), two equivalent Mn(1), and one B(1) atom. The Tc(1)-Tc(2) bond length is 1.96 Å. Both Tc(1)-Tc(1) bond lengths are 1.13 Å. There is one shorter (2.55 Å) and one longer (2.74 Å) Tc(1)-Mn(1) bond length. The Tc(1)-B(1) bond length is 2.58 Å. In the second Tc site, Tc(2) is bonded in a 9-coordinate geometry to three equivalent Tc(1), three equivalent Mn(1), and three equivalent B(1) atoms. All Tc(2)-Mn(1) bond lengths are 2.89 Å. All Tc(2)-B(1) bond lengths are 3.01 Å. Mn(1) is bonded in a 13-coordinate geometry to three equivalent Tc(2), six equivalent Tc(1), and four equivalent B(1) atoms. There is one shorter (2.93 Å) and three longer (3.09 Å) Mn(1)-B(1) bond lengths. B(1) is bonded in a 10-coordinate geometry to three equivalent Tc(1), three equivalent Tc(2), and four equivalent Mn(1) atoms.