data_MnCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   3.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2B
_chemical_formula_sum   'Mn1 Cu2 B1'
_cell_volume   43.63
_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  0.79  0.79  0.79  1.0
  Cu  Cu1  1  0.19  0.19  0.19  1.0
  Cu  Cu2  1  0.4  0.4  0.4  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MnCu2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnCu2B
_chemical_formula_sum   'Mn3 Cu6 B3'
_cell_volume   130.89
_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  0.21  1.0
  Cu  Cu1  3  0.0  0.0  0.6  1.0
  Cu  Cu2  3  0.0  0.0  0.81  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mn Cu Cu B
MnCu2B crystallizes in the trigonal R3m space group. Mn(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and four equivalent B(1) atoms. All Mn(1)-Cu(1) bond lengths are 2.36 Å. All Mn(1)-Cu(2) bond lengths are 2.36 Å. There is one shorter (1.99 Å) and three longer (2.59 Å) Mn(1)-B(1) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to three equivalent Mn(1), one Cu(2), and one B(1) atom. The Cu(1)-Cu(2) bond length is 1.99 Å. The Cu(1)-B(1) bond length is 1.85 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to three equivalent Mn(1), one Cu(1), and three equivalent B(1) atoms. All Cu(2)-B(1) bond lengths are 2.36 Å. B(1) is bonded in a distorted linear geometry to four equivalent Mn(1), one Cu(1), and three equivalent Cu(2) atoms.