data_Ti5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.3
_cell_length_c   5.31
_cell_angle_alpha   96.74
_cell_angle_beta   116.86
_cell_angle_gamma   93.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   130.58
_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  0.7  0.57  0.1  1.0
  Ti  Ti4  1  0.18  0.9  0.92  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.41  0.64  0.75  1.0
  Ti  Ti7  1  0.89  0.97  0.57  1.0
  Mo  Mo0  1  0.9  0.16  0.64  1.0
  Mo  Mo1  1  0.44  0.62  0.34  1.0
  Mo  Mo2  1  0.7  0.38  0.04  1.0

data_Ti5Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.3
_cell_length_c   5.31
_cell_angle_alpha   96.74
_cell_angle_beta   116.86
_cell_angle_gamma   93.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   130.58
_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
  Ti  Ti1  1  0.18  0.9  0.92  1.0
  Ti  Ti2  1  0.41  0.64  0.75  1.0
  Ti  Ti3  1  0.7  0.57  0.1  1.0
  Ti  Ti4  1  0.89  0.97  0.57  1.0
  Mo  Mo5  1  0.44  0.62  0.34  1.0
  Mo  Mo6  1  0.7  0.38  0.04  1.0
  Mo  Mo7  1  0.9  0.16  0.64  1.0

Ti Ti Ti Ti Ti Mo Mo Mo
Ti5Mo3 crystallizes in the triclinic P1 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Mo(2) and one Mo(3) atom. The Ti(1)-Mo(2) bond length is 2.26 Å. The Ti(1)-Mo(3) bond length is 1.03 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Ti(3), one Ti(4), one Ti(5), one Mo(1), one Mo(2), and one Mo(3) atom. The Ti(2)-Ti(3) bond length is 1.29 Å. The Ti(2)-Ti(4) bond length is 2.29 Å. The Ti(2)-Ti(5) bond length is 1.89 Å. The Ti(2)-Mo(1) bond length is 2.25 Å. The Ti(2)-Mo(2) bond length is 2.68 Å. The Ti(2)-Mo(3) bond length is 3.41 Å. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(2), one Mo(1), and one Mo(3) atom. The Ti(3)-Mo(1) bond length is 2.05 Å. The Ti(3)-Mo(3) bond length is 2.69 Å. In the fourth Ti site, Ti(4) is bonded in a 1-coordinate geometry to one Ti(2) and one Mo(2) atom. The Ti(4)-Mo(2) bond length is 2.25 Å. In the fifth Ti site, Ti(5) is bonded in a single-bond geometry to one Ti(2), one Mo(1), and one Mo(2) atom. The Ti(5)-Mo(1) bond length is 1.03 Å. The Ti(5)-Mo(2) bond length is 2.62 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one Ti(2), one Ti(3), and one Ti(5) atom. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Ti(4), and one Ti(5) atom. In the third Mo site, Mo(3) is bonded in a single-bond geometry to one Ti(1), one Ti(2), and one Ti(3) atom.