data_Ti5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   12.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   130.82
_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  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.0  0.0  0.99  1.0
  Ti  Ti5  1  0.61  0.61  0.83  1.0
  Ti  Ti6  1  0.61  0.61  0.74  1.0
  Ti  Ti7  1  0.0  0.0  0.58  1.0
  Mo  Mo0  1  0.61  0.61  0.95  1.0
  Mo  Mo1  1  0.61  0.61  0.62  1.0
  Mo  Mo2  1  0.0  0.0  0.28  1.0

data_Ti5Mo3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   12.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti10 Mo6'
_cell_volume   261.63
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.58  1.0
  Ti  Ti2  2  0.0  0.0  0.99  1.0
  Ti  Ti3  2  0.11  0.5  0.74  1.0
  Ti  Ti4  2  0.11  0.5  0.83  1.0
  Mo  Mo5  2  0.0  0.0  0.28  1.0
  Mo  Mo6  2  0.11  0.5  0.62  1.0
  Mo  Mo7  2  0.11  0.5  0.95  1.0

Ti Ti Ti Ti Ti Mo Mo Mo
Ti Ti Ti Ti Ti Mo Mo Mo 0 1 o o - 0 7 o o o 1 7 o o + 2 3 o o o 2 5 o o o 3 6 o o o 4 6 - - o 4 7 o o o 7 7 + o o 7 7 o + o 
Ti5Mo3 crystallizes in the monoclinic Cm space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(2) and one Mo(3) atom. The Ti(1)-Ti(2) bond length is 0.16 Å. The Ti(1)-Mo(3) bond length is 3.58 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(1) and one Mo(1) atom. The Ti(2)-Mo(1) bond length is 1.84 Å. In the third Ti site, Ti(3) is bonded in a distorted linear geometry to one Ti(4) and one Mo(1) atom. The Ti(3)-Ti(4) bond length is 1.14 Å. The Ti(3)-Mo(1) bond length is 1.48 Å. In the fourth Ti site, Ti(4) is bonded in a distorted linear geometry to one Ti(3) and one Mo(2) atom. The Ti(4)-Mo(2) bond length is 1.48 Å. In the fifth Ti site, Ti(5) is bonded in a 1-coordinate geometry to one Mo(3) and four equivalent Mo(2) atoms. The Ti(5)-Mo(3) bond length is 3.74 Å. There are a spread of Ti(5)-Mo(2) bond distances ranging from 1.84-2.84 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Ti(2) and one Ti(3) atom. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Ti(4) and four equivalent Ti(5) atoms. In the third Mo site, Mo(3) is bonded to one Ti(1), one Ti(5), and four equivalent Mo(3) atoms to form a mixture of corner and edge-sharing MoTi2Mo4 octahedra. The corner-sharing octahedra are not tilted. All Mo(3)-Mo(3) bond lengths are 3.23 Å.