data_Ti5Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo
_chemical_formula_sum   'Ti5 Mo1'
_cell_volume   101.85
_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  Ti1  1  0.78  0.78  0.63  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.63  0.78  0.78  1.0
  Ti  Ti4  1  0.63  0.63  0.63  1.0
  Ti  Ti5  1  0.78  0.63  0.78  1.0
  Mo  Mo0  1  0.85  0.85  0.85  1.0

data_Ti5Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti5Mo
_chemical_formula_sum   'Ti15 Mo3'
_cell_volume   305.55
_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
  Ti  Ti0  9  0.1  0.05  0.27  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Ti  Ti2  3  0.0  0.0  0.37  1.0
  Mo  Mo3  3  0.0  0.0  0.15  1.0

Ti Ti Ti Ti Ti Mo
Ti5Mo crystallizes in the trigonal R3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2), one Ti(3), two equivalent Ti(1), and one Mo(1) atom. The Ti(1)-Ti(2) bond length is 2.70 Å. The Ti(1)-Ti(3) bond length is 1.37 Å. Both Ti(1)-Ti(1) bond lengths are 0.79 Å. The Ti(1)-Mo(1) bond length is 1.63 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to three equivalent Ti(1) and one Mo(1) atom. The Ti(2)-Mo(1) bond length is 1.88 Å. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Mo(1) atoms. All Ti(3)-Mo(1) bond lengths are 3.35 Å. Mo(1) is bonded in a 4-coordinate geometry to one Ti(2), three equivalent Ti(1), and three equivalent Ti(3) atoms.