data_Ti2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AuSe
_chemical_formula_sum   'Ti2 Au1 Se1'
_cell_volume   73.94
_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  0.66  0.66  0.56  1.0
  Ti  Ti3  1  0.0  0.0  0.58  1.0
  Au  Au0  1  0.66  0.66  0.03  1.0
  Se  Se1  1  0.0  0.0  0.52  1.0

data_Ti2AuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2AuSe
_chemical_formula_sum   'Ti4 Au2 Se2'
_cell_volume   147.88
_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  0.58  1.0
  Ti  Ti1  2  0.16  0.5  0.56  1.0
  Au  Au2  2  0.16  0.5  0.03  1.0
  Se  Se3  2  0.0  0.0  0.52  1.0

Ti Ti Au Se
Ti Ti Au Se 0 3 + + o 0 1 + + o 0 2 o o + 0 2 o o o 1 3 o o o 1 2 o - + 1 2 - o + 1 2 - - + 1 2 - - o 2 2 + o o 2 2 o + o 2 3 + + - 2 3 + + o 
Ti2AuSe crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to two equivalent Au(1) and one Se(1) atom. There is one shorter (3.14 Å) and one longer (3.54 Å) Ti(1)-Au(1) bond length. The Ti(1)-Se(1) bond length is 1.60 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Au(1) and one Se(1) atom. The Ti(2)-Au(1) bond length is 3.39 Å. The Ti(2)-Se(1) bond length is 0.41 Å. Au(1) is bonded to one Ti(2), two equivalent Ti(1), and four equivalent Au(1) atoms to form a mixture of distorted corner and edge-sharing AuTi3Au4 pentagonal bipyramids. All Au(1)-Au(1) bond lengths are 3.33 Å. Se(1) is bonded in a single-bond geometry to one Ti(1) and one Ti(2) atom.