data_MnAl2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Tc
_chemical_formula_sum   'Mn1 Al2 Tc1'
_cell_volume   56.49
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.41  0.2  0.4  1.0
  Al  Al1  1  0.41  0.8  0.4  1.0
  Tc  Tc3  1  0.81  0.0  0.0  1.0

data_MnAl2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   103.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Tc
_chemical_formula_sum   'Mn1 Al2 Tc1'
_cell_volume   56.49
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.4  0.41  0.2  1.0
  Al  Al2  1  0.4  0.41  0.8  1.0
  Tc  Tc3  1  0.0  0.81  0.0  1.0

Mn Al Al Tc
Mn Al Al Tc 0 3 - o o 0 1 o o o 1 2 o - o 2 3 o + o 
TcMnAl2 crystallizes in the triclinic P1 space group. Tc(1) is bonded in a distorted single-bond geometry to one Mn(1), two equivalent Al(1), and two equivalent Al(2) atoms. The Tc(1)-Mn(1) bond length is 0.85 Å. There is one shorter (2.52 Å) and one longer (2.82 Å) Tc(1)-Al(1) bond length. There is one shorter (2.17 Å) and one longer (2.51 Å) Tc(1)-Al(2) bond length. Mn(1) is bonded in a single-bond geometry to one Tc(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.17 Å) and one longer (2.51 Å) Mn(1)-Al(1) bond length. There is one shorter (2.52 Å) and one longer (2.82 Å) Mn(1)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Tc(1), two equivalent Mn(1), two equivalent Al(1), and two equivalent Al(2) atoms. Both Al(1)-Al(1) bond lengths are 2.79 Å. There is one shorter (1.85 Å) and one longer (2.71 Å) Al(1)-Al(2) bond length. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to two equivalent Tc(1), two equivalent Mn(1), two equivalent Al(1), and two equivalent Al(2) atoms. Both Al(2)-Al(2) bond lengths are 2.79 Å.