data_TiPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   17.63
_cell_angle_beta   17.63
_cell_angle_gamma   17.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPt3
_chemical_formula_sum   'Ti1 Pt3'
_cell_volume   62.85
_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  Ti3  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  0.0  0.0  0.28  1.0
  Pt  Pt1  1  0.0  0.0  0.62  1.0
  Pt  Pt2  1  0.0  0.0  0.95  1.0

data_TiPt3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   2.83
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiPt3
_chemical_formula_sum   'Ti2 Pt6'
_cell_volume   125.69
_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
  Pt  Pt1  2  0.0  0.0  0.05  1.0
  Pt  Pt2  2  0.0  0.0  0.38  1.0
  Pt  Pt3  2  0.0  0.0  0.72  1.0

Ti Pt Pt Pt
Pt3Ti crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to one Pt(1) and one Pt(3) atom. The Ti(1)-Pt(1) bond length is 2.61 Å. The Ti(1)-Pt(3) bond length is 0.44 Å. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a single-bond geometry to one Ti(1) and one Pt(2) atom. The Pt(1)-Pt(2) bond length is 3.08 Å. In the second Pt site, Pt(2) is bonded to one Pt(1); one Pt(3); and six Pt(2,2) atoms to form a mixture of corner and edge-sharing PtPt8 hexagonal bipyramids. The Pt(2)-Pt(3) bond length is 3.08 Å. All Pt(2)-Pt(2,2) bond lengths are 2.83 Å. In the third Pt site, Pt(3) is bonded in a single-bond geometry to one Ti(1) and one Pt(2) atom. In the fourth Pt site, Pt(2) is bonded to one Pt(1); one Pt(3); and six Pt(2,2) atoms to form a mixture of corner and edge-sharing PtPt8 hexagonal bipyramids. The Pt(2)-Pt(1) bond length is 3.08 Å. The Pt(2)-Pt(3) bond length is 3.08 Å. Both Pt(2)-Pt(2) bond lengths are 2.83 Å.