data_TiMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   95.19
_cell_angle_beta   95.19
_cell_angle_gamma   144.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo4
_chemical_formula_sum   'Ti1 Mo4'
_cell_volume   79.15
_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  Ti4  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.28  0.14  0.58  1.0
  Mo  Mo1  1  0.14  0.72  0.58  1.0
  Mo  Mo2  1  0.4  0.82  0.0  1.0
  Mo  Mo3  1  0.26  0.4  0.0  1.0

data_TiMo4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   84.81
_cell_angle_beta   72.49
_cell_angle_gamma   72.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo4
_chemical_formula_sum   'Ti1 Mo4'
_cell_volume   79.15
_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  Ti0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.14  0.58  0.42  1.0
  Mo  Mo2  1  0.4  0.0  0.87  1.0
  Mo  Mo3  1  0.56  0.58  0.13  1.0
  Mo  Mo4  1  0.82  0.0  0.58  1.0

Ti Mo Mo Mo Mo
Ti Mo Mo Mo Mo 0 4 o o o 1 2 o - o 3 4 o o o 
TiMo4 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a distorted single-bond geometry to one Mo(4), two equivalent Mo(3), and three equivalent Mo(1) atoms. The Ti(1)-Mo(4) bond length is 1.24 Å. There is one shorter (2.45 Å) and one longer (2.91 Å) Ti(1)-Mo(3) bond length. There are a spread of Ti(1)-Mo(1) bond distances ranging from 2.58-2.99 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1), one Mo(4), and two equivalent Mo(2) atoms. The Mo(1)-Mo(4) bond length is 2.52 Å. There is one shorter (1.69 Å) and one longer (2.70 Å) Mo(1)-Mo(2) bond length. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Mo(3) and two equivalent Mo(1) atoms. The Mo(2)-Mo(3) bond length is 2.25 Å. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Mo(2), and one Mo(4) atom. The Mo(3)-Mo(4) bond length is 1.69 Å. In the fourth Mo site, Mo(4) is bonded in a distorted single-bond geometry to one Ti(1), one Mo(1), and one Mo(3) atom.