data_Ti13Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti13Pt
_chemical_formula_sum   'Ti26 Pt2'
_cell_volume   512.42
_cell_formula_units_Z   2
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  0.83  0.67  0.35  1.0
  Ti  Ti3  1  0.87  0.67  0.35  1.0
  Ti  Ti4  1  0.83  0.04  0.35  1.0
  Ti  Ti5  1  0.87  0.04  0.35  1.0
  Ti  Ti6  1  0.35  0.87  0.04  1.0
  Ti  Ti7  1  0.35  0.83  0.04  1.0
  Ti  Ti8  1  0.35  0.87  0.67  1.0
  Ti  Ti9  1  0.35  0.83  0.67  1.0
  Ti  Ti10  1  0.04  0.35  0.83  1.0
  Ti  Ti11  1  0.04  0.35  0.87  1.0
  Ti  Ti12  1  0.67  0.35  0.83  1.0
  Ti  Ti13  1  0.67  0.35  0.87  1.0
  Ti  Ti14  1  0.35  0.39  0.83  1.0
  Ti  Ti15  1  0.35  0.39  0.87  1.0
  Ti  Ti16  1  0.35  0.32  0.83  1.0
  Ti  Ti17  1  0.35  0.32  0.87  1.0
  Ti  Ti18  1  0.39  0.83  0.35  1.0
  Ti  Ti19  1  0.39  0.87  0.35  1.0
  Ti  Ti20  1  0.32  0.83  0.35  1.0
  Ti  Ti21  1  0.32  0.87  0.35  1.0
  Ti  Ti22  1  0.83  0.35  0.39  1.0
  Ti  Ti23  1  0.87  0.35  0.39  1.0
  Ti  Ti24  1  0.83  0.35  0.32  1.0
  Ti  Ti25  1  0.87  0.35  0.32  1.0
  Ti  Ti26  1  0.35  0.35  0.35  1.0
  Ti  Ti27  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  0.53  0.53  0.53  1.0
  Pt  Pt1  1  0.18  0.18  0.18  1.0

data_Ti13Pt
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   22.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ti13Pt
_chemical_formula_sum   'Ti78 Pt6'
_cell_volume   1537.27
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  0.0  0.52  0.17  1.0
  Ti  Ti1  9  0.03  0.49  0.14  1.0
  Ti  Ti2  9  0.04  0.28  0.93  1.0
  Ti  Ti3  9  0.05  0.27  0.91  1.0
  Ti  Ti4  9  0.09  0.7  0.04  1.0
  Ti  Ti5  9  0.12  0.72  0.05  1.0
  Ti  Ti6  9  0.15  0.33  0.46  1.0
  Ti  Ti7  9  0.16  0.8  0.49  1.0
  Ti  Ti8  3  0.0  0.0  0.0  1.0
  Ti  Ti9  3  0.0  0.0  0.65  1.0
  Pt  Pt10  3  0.0  0.0  0.47  1.0
  Pt  Pt11  3  0.0  0.0  0.82  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Pt Pt
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Pt Pt 0 1 o o o 0 24 + o o 0 25 + + o 0 26 o o o 1 24 + o o 1 25 + + o 2 3 o o o 2 24 o o o 2 25 + o o 3 24 o o o 3 25 + o o 3 27 + o o 4 5 o o o 4 24 o o o 4 25 o + o 4 27 o + o 5 24 o o o 5 25 o + o 6 7 o o o 6 24 o + o 6 25 o + + 7 24 o + o 7 25 o + + 7 26 o o o 8 9 o o o 8 24 o o o 8 25 o o + 9 24 o o o 9 25 o o + 9 27 o o + 10 11 o o o 10 24 o o + 10 25 + o + 10 26 o o o 11 24 o o + 11 25 + o + 12 13 o o o 12 24 o o + 12 24 o o o 12 26 o o o 12 27 o o + 13 24 o o + 13 26 o o o 13 27 o o + 14 15 o o o 14 24 o o o 14 26 o o o 14 27 o o + 15 24 o o + 15 24 o o o 15 26 o o o 15 27 o o + 16 17 o o o 16 24 o + o 16 24 o o o 16 26 o o o 16 27 o + o 17 24 o + o 17 26 o o o 17 27 o + o 18 19 o o o 18 24 o o o 18 26 o o o 18 27 o + o 19 24 o + o 19 24 o o o 19 26 o o o 19 27 o + o 20 21 o o o 20 24 + o o 20 24 o o o 20 26 o o o 20 27 + o o 21 24 + o o 21 26 o o o 21 27 + o o 22 23 o o o 22 24 o o o 22 26 o o o 22 27 + o o 23 24 + o o 23 24 o o o 23 26 o o o 23 27 + o o 24 27 o o o 24 26 o o o 
Ti13Pt crystallizes in the trigonal R3 space group. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ti(2) and one Pt(1) atom. The Ti(1)-Ti(2) bond length is 0.36 Å. The Ti(1)-Pt(1) bond length is 2.94 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(1), one Ti(10), and one Ti(9) atom. The Ti(2)-Ti(10) bond length is 3.26 Å. The Ti(2)-Ti(9) bond length is 3.79 Å. In the third Ti site, Ti(3) is bonded in a single-bond geometry to one Ti(10), one Ti(4), and one Ti(9) atom. The Ti(3)-Ti(10) bond length is 2.85 Å. The Ti(3)-Ti(4) bond length is 0.36 Å. The Ti(3)-Ti(9) bond length is 3.79 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Ti(10), one Ti(3), and one Pt(2) atom. The Ti(4)-Ti(10) bond length is 2.90 Å. The Ti(4)-Pt(2) bond length is 2.94 Å. In the fifth Ti site, Ti(5) is bonded in a distorted L-shaped geometry to one Ti(6,7); one Ti(8); and one Pt(1) atom. The Ti(5)-Ti(6,7) bond length is 0.36 Å. The Ti(5)-Ti(8) bond length is 0.56 Å. The Ti(5)-Pt(1) bond length is 2.40 Å. In the sixth Ti site, Ti(6,7) is bonded in a distorted single-bond geometry to one Ti(5) atom. In the seventh Ti site, Ti(8) is bonded in a distorted L-shaped geometry to one Ti(5); one Ti(6,7); and one Pt(2) atom. The Ti(8)-Ti(6,7) bond length is 0.36 Å. The Ti(8)-Pt(2) bond length is 2.40 Å. In the eighth Ti site, Ti(9) is bonded in a 6-coordinate geometry to three equivalent Ti(2) and three equivalent Ti(3) atoms. In the ninth Ti site, Ti(10) is bonded in a 9-coordinate geometry to three equivalent Ti(2), three equivalent Ti(3), and three equivalent Ti(4) atoms. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Ti(5) atoms. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to three equivalent Ti(4) and three equivalent Ti(8) atoms.