data_Ti13Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti13Mn
_chemical_formula_sum   'Ti26 Mn2'
_cell_volume   506.84
_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  0.78  0.65  0.33  1.0
  Ti  Ti3  1  0.88  0.65  0.33  1.0
  Ti  Ti4  1  0.78  0.01  0.33  1.0
  Ti  Ti5  1  0.88  0.01  0.33  1.0
  Ti  Ti6  1  0.33  0.88  0.01  1.0
  Ti  Ti7  1  0.33  0.78  0.01  1.0
  Ti  Ti8  1  0.33  0.88  0.65  1.0
  Ti  Ti9  1  0.33  0.78  0.65  1.0
  Ti  Ti10  1  0.01  0.33  0.78  1.0
  Ti  Ti11  1  0.01  0.33  0.88  1.0
  Ti  Ti12  1  0.65  0.33  0.78  1.0
  Ti  Ti13  1  0.65  0.33  0.88  1.0
  Ti  Ti14  1  0.33  0.34  0.78  1.0
  Ti  Ti15  1  0.33  0.34  0.88  1.0
  Ti  Ti16  1  0.33  0.32  0.78  1.0
  Ti  Ti17  1  0.33  0.32  0.88  1.0
  Ti  Ti18  1  0.34  0.78  0.33  1.0
  Ti  Ti19  1  0.34  0.88  0.33  1.0
  Ti  Ti20  1  0.32  0.78  0.33  1.0
  Ti  Ti21  1  0.32  0.88  0.33  1.0
  Ti  Ti22  1  0.78  0.33  0.34  1.0
  Ti  Ti23  1  0.88  0.33  0.34  1.0
  Ti  Ti24  1  0.78  0.33  0.32  1.0
  Ti  Ti25  1  0.88  0.33  0.32  1.0
  Ti  Ti26  1  0.33  0.33  0.33  1.0
  Ti  Ti27  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.49  0.49  0.49  1.0
  Mn  Mn1  1  0.16  0.16  0.16  1.0

data_Ti13Mn
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   21.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ti13Mn
_chemical_formula_sum   'Ti78 Mn6'
_cell_volume   1520.52
_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  0.03  0.29  0.96  1.0
  Ti  Ti1  9  0.03  0.52  0.19  1.0
  Ti  Ti2  9  0.04  0.51  0.18  1.0
  Ti  Ti3  9  0.06  0.26  0.93  1.0
  Ti  Ti4  9  0.07  0.7  0.05  1.0
  Ti  Ti5  9  0.14  0.73  0.08  1.0
  Ti  Ti6  9  0.18  0.36  0.49  1.0
  Ti  Ti7  9  0.18  0.81  0.49  1.0
  Ti  Ti8  3  0.0  0.0  0.0  1.0
  Ti  Ti9  3  0.0  0.0  0.67  1.0
  Mn  Mn10  3  0.0  0.0  0.51  1.0
  Mn  Mn11  3  0.0  0.0  0.84  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 Mn Mn
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 Mn Mn 0 1 o o o 0 24 + o o 1 24 + o o 2 3 o o o 2 24 o o o 2 25 + o o 3 24 o o o 3 25 + o o 4 5 o o o 4 24 o o o 4 25 o + o 5 24 o o o 5 25 o + o 6 7 o o o 6 24 o + o 7 24 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 + 10 11 o o o 10 24 o o + 11 24 o o + 12 14 o o o 12 24 o o o 12 26 o o o 13 15 o o o 13 24 o o + 13 26 o o o 13 27 o o + 14 24 o o o 14 26 o o o 14 27 o o + 15 24 o o + 15 27 o o + 16 18 o o o 16 24 o o o 16 26 o o o 17 19 o o o 17 24 o + o 17 26 o o o 17 27 o + o 18 24 o o o 18 26 o o o 18 27 o + o 19 24 o + o 19 27 o + o 20 22 o o o 20 24 o o o 20 26 o o o 21 23 o o o 21 24 + o o 21 26 o o o 21 27 + o o 22 24 o o o 22 26 o o o 22 27 + o o 23 24 + o o 23 27 + o o 24 27 o o o 24 26 o o o 
Ti13Mn crystallizes in the trigonal R3 space group. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(2) and one Mn(1) atom. The Ti(1)-Ti(2) bond length is 0.89 Å. The Ti(1)-Mn(1) bond length is 2.89 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 3.29 Å. The Ti(2)-Ti(9) bond length is 3.59 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 2.61 Å. The Ti(3)-Ti(4) bond length is 0.89 Å. The Ti(3)-Ti(9) bond length is 3.59 Å. In the fourth Ti site, Ti(4) is bonded in a single-bond geometry to one Ti(10) and one Ti(3) atom. The Ti(4)-Ti(10) bond length is 2.60 Å. In the fifth Ti site, Ti(5) is bonded in a distorted water-like geometry to one Ti(7), one Ti(8), and one Mn(1) atom. The Ti(5)-Ti(7) bond length is 0.18 Å. The Ti(5)-Ti(8) bond length is 0.81 Å. The Ti(5)-Mn(1) bond length is 2.31 Å. In the sixth Ti site, Ti(6) is bonded in a single-bond geometry to one Ti(8) atom. The Ti(6)-Ti(8) bond length is 0.18 Å. In the seventh Ti site, Ti(7) is bonded in a single-bond geometry to one Ti(5) and one Mn(1) atom. The Ti(7)-Mn(1) bond length is 2.38 Å. In the eighth Ti site, Ti(8) is bonded in a distorted water-like geometry to one Ti(5), one Ti(6), and one Mn(2) atom. The Ti(8)-Mn(2) bond length is 2.31 Å. In the ninth Ti site, Ti(9) is bonded in a body-centered cubic geometry to three equivalent Ti(2), three equivalent Ti(3), one Mn(1), and one Mn(2) atom. All Ti(9)-Ti(2) bond lengths are 3.59 Å. All Ti(9)-Ti(3) bond lengths are 3.59 Å. The Ti(9)-Mn(1) bond length is 3.60 Å. The Ti(9)-Mn(2) bond length is 3.60 Å. In the tenth Ti site, Ti(9) is bonded in a body-centered cubic geometry to three equivalent Ti(2), three equivalent Ti(3), one Mn(1), and one Mn(2) atom. All Ti(9)-Ti(2) bond lengths are 3.59 Å. All Ti(9)-Ti(3) bond lengths are 3.59 Å. The Ti(9)-Mn(1) bond length is 3.60 Å. The Ti(9)-Mn(2) bond length is 3.60 Å. In the eleventh Ti site, Ti(9) is bonded in a body-centered cubic geometry to three equivalent Ti(2), three equivalent Ti(3), one Mn(1), and one Mn(2) atom. The Ti(9)-Mn(1) bond length is 3.60 Å. The Ti(9)-Mn(2) bond length is 3.60 Å. In the twelfth 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 Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to one Ti(9), three equivalent Ti(1), three equivalent Ti(5), and three equivalent Ti(7) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Ti(9) and three equivalent Ti(8) atoms.