data_TiMn2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   18.36
_cell_angle_beta   18.36
_cell_angle_gamma   18.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Al
_chemical_formula_sum   'Ti1 Mn2 Al1'
_cell_volume   55.4
_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  0.7  1.0
  Mn  Mn1  1  0.0  0.0  0.36  1.0
  Mn  Mn2  1  0.0  0.0  0.04  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_TiMn2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   2.75
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMn2Al
_chemical_formula_sum   'Ti2 Mn4 Al2'
_cell_volume   110.79
_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  0.3  1.0
  Mn  Mn1  2  -0.0  0.0  0.96  1.0
  Mn  Mn2  2  -0.0  0.0  0.64  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Ti Mn Mn Al
Ti Mn Mn Al 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 3 o o + 0 2 o o + 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 2 3 o o o 
TiMn2Al crystallizes in the monoclinic Cm space group. Ti(1) is bonded to six equivalent Ti(1), one Mn(1), and one Al(1) atom to form distorted TiTi6MnAl hexagonal bipyramids that share corners with six equivalent Ti(1)Ti6MnAl hexagonal bipyramids, edges with six equivalent Mn(1)TiMn7 hexagonal bipyramids, and edges with twelve equivalent Ti(1)Ti6MnAl hexagonal bipyramids. All Ti(1)-Ti(1) bond lengths are 2.75 Å. The Ti(1)-Mn(1) bond length is 2.92 Å. The Ti(1)-Al(1) bond length is 2.59 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Ti(1), one Mn(2), and six equivalent Mn(1) atoms to form MnTiMn7 hexagonal bipyramids that share corners with six equivalent Mn(1)TiMn7 hexagonal bipyramids, edges with six equivalent Ti(1)Ti6MnAl hexagonal bipyramids, and edges with twelve equivalent Mn(1)TiMn7 hexagonal bipyramids. The Mn(1)-Mn(2) bond length is 2.78 Å. All Mn(1)-Mn(1) bond lengths are 2.75 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(1) and one Al(1) atom. The Mn(2)-Al(1) bond length is 0.33 Å. Al(1) is bonded in a single-bond geometry to one Ti(1) and one Mn(2) atom.