data_Ti2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MoAu
_chemical_formula_sum   'Ti2 Mo1 Au1'
_cell_volume   65.96
_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  Ti2  1  0.62  0.62  0.44  1.0
  Ti  Ti3  1  0.62  0.62  0.84  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.14  1.0

data_Ti2MoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2MoAu
_chemical_formula_sum   'Ti4 Mo2 Au2'
_cell_volume   131.91
_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  0.12  0.5  0.44  1.0
  Ti  Ti1  2  0.12  0.5  0.84  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.14  1.0

Ti Ti Mo Au
Ti Ti Mo Au 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 2 + + o 0 1 o o o 1 2 o + + 1 2 + o + 1 2 + + + 1 3 + + + 2 3 o o o 
Ti2MoAu crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ti2MoAu clusters. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Au(1) atom. The Ti(1)-Au(1) bond length is 2.56 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Mo(1) atom. The Ti(2)-Mo(1) bond length is 2.00 Å. Mo(1) is bonded in a distorted single-bond geometry to one Ti(2) and one Au(1) atom. The Mo(1)-Au(1) bond length is 0.89 Å. Au(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Mo(1) atom.