data_TiBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBMo2
_chemical_formula_sum   'Ti1 B1 Mo2'
_cell_volume   54.18
_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
  Ti  Ti3  1  0.56  0.56  0.95  1.0
  B  B0  1  0.0  0.0  0.22  1.0
  Mo  Mo1  1  0.56  0.56  0.4  1.0
  Mo  Mo2  1  0.0  0.0  0.38  1.0

data_TiBMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBMo2
_chemical_formula_sum   'Ti2 B2 Mo4'
_cell_volume   108.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.06  0.5  0.95  1.0
  B  B1  2  0.0  0.0  0.22  1.0
  Mo  Mo2  2  0.0  0.0  0.38  1.0
  Mo  Mo3  2  0.06  0.5  0.4  1.0

Ti B Mo Mo
Ti B Mo Mo 0 1 o o + 0 1 o + + 0 1 + o + 0 1 + + + 0 3 o + + 0 3 + o + 0 3 + + + 0 0 + o o 0 0 o + o 0 2 o o o 0 2 o o + 1 3 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
TiMo2B crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1) and four equivalent B(1) atoms. There is one shorter (2.49 Å) and one longer (3.09 Å) Ti(1)-Mo(1) bond length. There are a spread of Ti(1)-B(1) bond distances ranging from 2.47-2.89 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to two equivalent Ti(1), four equivalent Mo(2), and four equivalent B(1) atoms. There are a spread of Mo(1)-Mo(2) bond distances ranging from 1.95-2.46 Å. There are a spread of Mo(1)-B(1) bond distances ranging from 2.18-2.65 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to four equivalent Mo(1) and one B(1) atom. The Mo(2)-B(1) bond length is 0.84 Å. B(1) is bonded in a single-bond geometry to four equivalent Ti(1), one Mo(2), and four equivalent Mo(1) atoms.