data_Mn4B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   9.09
_cell_angle_alpha   163.72
_cell_angle_beta   163.72
_cell_angle_gamma   23.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4B3
_chemical_formula_sum   'Mn4 B3'
_cell_volume   58.91
_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  Mn3  1  0.0  0.0  0.99  1.0
  Mn  Mn4  1  0.0  0.0  0.81  1.0
  Mn  Mn5  1  0.0  0.0  0.12  1.0
  Mn  Mn6  1  0.0  0.0  0.68  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.0  0.88  1.0
  B  B2  1  0.0  0.0  0.92  1.0

data_Mn4B3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   101.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn4B3
_chemical_formula_sum   'Mn8 B6'
_cell_volume   117.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Mn0  2  0.12  0.0  0.12  1.0
  Mn  Mn1  2  0.18  0.5  0.68  1.0
  Mn  Mn2  2  0.31  0.5  0.81  1.0
  Mn  Mn3  2  0.49  0.5  0.99  1.0
  B  B4  2  0.0  0.0  0.0  1.0
  B  B5  2  0.38  0.5  0.88  1.0
  B  B6  2  0.42  0.5  0.92  1.0

Mn Mn Mn Mn B B B
Mn4B3 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Mn4B3 clusters. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to one B(1) and one B(3) atom. The Mn(1)-B(1) bond length is 0.09 Å. The Mn(1)-B(3) bond length is 0.65 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(4) and one B(2) atom. The Mn(2)-Mn(4) bond length is 1.21 Å. The Mn(2)-B(2) bond length is 0.65 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one B(1) atom. The Mn(3)-B(1) bond length is 1.12 Å. In the fourth Mn site, Mn(4) is bonded in a single-bond geometry to one Mn(2) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a distorted linear geometry to one Mn(1) and one Mn(3) atom. In the second B site, B(2) is bonded in a linear geometry to one Mn(2) and one B(3) atom. The B(2)-B(3) bond length is 0.30 Å. In the third B site, B(3) is bonded in a linear geometry to one Mn(1) and one B(2) atom.