data_MnCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   2.53
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2B
_chemical_formula_sum   'Mn1 Cu2 B1'
_cell_volume   41.39
_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  0.26  0.26  0.56  1.0
  Cu  Cu1  1  0.26  0.26  0.17  1.0
  Cu  Cu2  1  0.0  0.0  0.64  1.0
  B  B0  1  0.0  0.0  0.81  1.0

data_MnCu2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCu2B
_chemical_formula_sum   'Mn2 Cu4 B2'
_cell_volume   82.77
_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  0.26  0.0  0.56  1.0
  Cu  Cu1  2  0.0  0.0  0.64  1.0
  Cu  Cu2  2  0.26  0.0  0.17  1.0
  B  B3  2  0.0  0.0  0.81  1.0

Mn Cu Cu B
MnCu2B crystallizes in the monoclinic Cm space group. Mn(1) is bonded in a distorted single-bond geometry to one Cu(1) and one Cu(2) atom. The Mn(1)-Cu(1) bond length is 2.54 Å. The Mn(1)-Cu(2) bond length is 1.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Mn(1), four equivalent Cu(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing CuMnCu4B octahedra. The corner-sharing octahedra are not tilted. All Cu(1)-Cu(1) bond lengths are 2.53 Å. The Cu(1)-B(1) bond length is 2.50 Å. In the second Cu site, Cu(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one B(1) atom. The Cu(2)-B(1) bond length is 1.10 Å. B(1) is bonded in a single-bond geometry to one Cu(1) and one Cu(2) atom.