data_CoBMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   3.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBMo
_chemical_formula_sum   'Co1 B1 Mo1'
_cell_volume   35.97
_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
  Co  Co1  1  0.31  0.31  0.31  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.62  0.62  0.62  1.0

data_CoBMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoBMo
_chemical_formula_sum   'Co3 B3 Mo3'
_cell_volume   107.92
_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
  Co  Co0  3  0.0  0.0  0.69  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.38  1.0

Co B Mo
Co B Mo 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
CoMoB is half-Heusler structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded to four equivalent Co(1) and three equivalent B(1) atoms to form distorted MoCo4B3 hexagonal pyramids that share corners with six equivalent Co(1)B4Mo4 hexagonal bipyramids, corners with four equivalent B(1)Co4Mo3 hexagonal pyramids, corners with six equivalent Mo(1)Co4B3 hexagonal pyramids, edges with three equivalent Co(1)B4Mo4 hexagonal bipyramids, edges with six equivalent Mo(1)Co4B3 hexagonal pyramids, and edges with six equivalent B(1)Co4Mo3 hexagonal pyramids. There are three shorter (2.15 Å) and one longer (2.81 Å) Mo(1)-Co(1) bond length. All Mo(1)-B(1) bond lengths are 2.18 Å. Co(1) is bonded to four equivalent Mo(1) and four equivalent B(1) atoms to form distorted CoB4Mo4 hexagonal bipyramids that share corners with six equivalent Mo(1)Co4B3 hexagonal pyramids, corners with six equivalent B(1)Co4Mo3 hexagonal pyramids, edges with twelve equivalent Co(1)B4Mo4 hexagonal bipyramids, edges with three equivalent Mo(1)Co4B3 hexagonal pyramids, and edges with three equivalent B(1)Co4Mo3 hexagonal pyramids. There are three shorter (2.15 Å) and one longer (2.81 Å) Co(1)-B(1) bond length. B(1) is bonded to three equivalent Mo(1) and four equivalent Co(1) atoms to form distorted BCo4Mo3 hexagonal pyramids that share corners with six equivalent Co(1)B4Mo4 hexagonal bipyramids, corners with four equivalent Mo(1)Co4B3 hexagonal pyramids, corners with six equivalent B(1)Co4Mo3 hexagonal pyramids, edges with three equivalent Co(1)B4Mo4 hexagonal bipyramids, edges with six equivalent Mo(1)Co4B3 hexagonal pyramids, and edges with six equivalent B(1)Co4Mo3 hexagonal pyramids.