data_TaBMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   3.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBMo
_chemical_formula_sum   'Ta1 B1 Mo1'
_cell_volume   42.59
_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
  Ta  Ta2  1  0.16  0.16  0.16  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.39  0.39  0.39  1.0

data_TaBMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaBMo
_chemical_formula_sum   'Ta3 B3 Mo3'
_cell_volume   127.76
_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
  Ta  Ta0  3  0.0  0.0  0.84  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  3  0.0  0.0  0.61  1.0

Ta B Mo
Ta B Mo 0 1 o o o 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 2 o o - 1 2 o - o 1 2 - o o 
TaMoB is half-Heusler structured and crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 1-coordinate geometry to four equivalent Mo(1) and one B(1) atom. There is one shorter (2.19 Å) and three longer (2.48 Å) Ta(1)-Mo(1) bond lengths. The Ta(1)-B(1) bond length is 1.51 Å. Mo(1) is bonded in a 7-coordinate geometry to four equivalent Ta(1) and three equivalent B(1) atoms. All Mo(1)-B(1) bond lengths are 2.32 Å. B(1) is bonded in a single-bond geometry to one Ta(1) and three equivalent Mo(1) atoms.