data_CuB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB4Mo
_chemical_formula_sum   'Cu1 B4 Mo1'
_cell_volume   50.07
_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
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  B  B0  1  0.14  0.14  0.71  1.0
  B  B1  1  0.14  0.71  0.14  1.0
  B  B2  1  0.71  0.14  0.14  1.0
  B  B3  1  0.71  0.71  0.71  1.0
  Mo  Mo5  1  0.46  0.46  0.46  1.0

data_CuB4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   10.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuB4Mo
_chemical_formula_sum   'Cu3 B12 Mo3'
_cell_volume   150.22
_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
  Cu  Cu0  3  0.0  0.0  0.0  1.0
  B  B1  9  0.19  0.38  0.67  1.0
  B  B2  3  0.0  0.0  0.29  1.0
  Mo  Mo3  3  0.0  0.0  0.54  1.0

Cu B B B B Mo
MoCuB4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 3-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. All Mo(1)-B(1) bond lengths are 1.91 Å. There is one shorter (2.51 Å) and three longer (2.54 Å) Mo(1)-B(2) bond lengths. Cu(1) is bonded in a trigonal planar geometry to three equivalent B(1) atoms. All Cu(1)-B(1) bond lengths are 1.03 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Mo(1), one Cu(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 2.13 Å. In the second B site, B(2) is bonded in a 10-coordinate geometry to four equivalent Mo(1) and six equivalent B(1) atoms.