data_CuBMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   3.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBMo
_chemical_formula_sum   'Cu1 B1 Mo1'
_cell_volume   38.81
_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  Cu1  1  0.34  0.34  0.34  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.69  0.69  0.69  1.0

data_CuBMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuBMo
_chemical_formula_sum   'Cu3 B3 Mo3'
_cell_volume   116.42
_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  0.66  1.0
  B  B1  3  0.0  0.0  -0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.31  1.0

Cu B Mo
MoCuB crystallizes in the trigonal R3m space group. Mo(1) is bonded to four equivalent Cu(1) and four equivalent B(1) atoms to form distorted MoCu4B4 hexagonal bipyramids that share corners with six equivalent Cu(1)B3Mo4 hexagonal pyramids, corners with six equivalent B(1)Cu3Mo4 hexagonal pyramids, edges with twelve equivalent Mo(1)Cu4B4 hexagonal bipyramids, edges with three equivalent Cu(1)B3Mo4 hexagonal pyramids, and edges with three equivalent B(1)Cu3Mo4 hexagonal pyramids. There are three shorter (2.20 Å) and one longer (3.20 Å) Mo(1)-Cu(1) bond length. There are three shorter (2.20 Å) and one longer (2.91 Å) Mo(1)-B(1) bond length. Cu(1) is bonded to four equivalent Mo(1) and three equivalent B(1) atoms to form distorted CuB3Mo4 hexagonal pyramids that share corners with six equivalent Mo(1)Cu4B4 hexagonal bipyramids, corners with four equivalent B(1)Cu3Mo4 hexagonal pyramids, corners with six equivalent Cu(1)B3Mo4 hexagonal pyramids, edges with three equivalent Mo(1)Cu4B4 hexagonal bipyramids, edges with six equivalent Cu(1)B3Mo4 hexagonal pyramids, and edges with six equivalent B(1)Cu3Mo4 hexagonal pyramids. All Cu(1)-B(1) bond lengths are 2.20 Å. B(1) is bonded to four equivalent Mo(1) and three equivalent Cu(1) atoms to form BCu3Mo4 hexagonal pyramids that share corners with six equivalent Mo(1)Cu4B4 hexagonal bipyramids, corners with four equivalent Cu(1)B3Mo4 hexagonal pyramids, corners with six equivalent B(1)Cu3Mo4 hexagonal pyramids, edges with three equivalent Mo(1)Cu4B4 hexagonal bipyramids, edges with six equivalent Cu(1)B3Mo4 hexagonal pyramids, and edges with six equivalent B(1)Cu3Mo4 hexagonal pyramids.