data_Mn3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Al
_chemical_formula_sum   'Mn3 Al1'
_cell_volume   48.37
_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  Mn1  1  0.82  0.0  0.14  1.0
  Mn  Mn2  1  0.0  0.0  0.49  1.0
  Mn  Mn3  1  0.82  0.0  0.84  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Mn3Al
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn3Al
_chemical_formula_sum   'Mn3 Al1'
_cell_volume   48.41
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.49  1.0
  Mn  Mn1  1  0.82  0.0  0.14  1.0
  Mn  Mn2  1  0.82  0.0  0.84  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Mn Mn Mn Al
Mn3Al crystallizes in the monoclinic Pm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one Mn(2) and one Al(1) atom. The Mn(1)-Mn(2) bond length is 2.49 Å. The Mn(1)-Al(1) bond length is 1.09 Å. In the second Mn site, Mn(2) is bonded to one Mn(1), one Mn(3), and four equivalent Mn(2) atoms to form a mixture of corner and edge-sharing MnMn6 octahedra. The corner-sharing octahedra are not tilted. The Mn(2)-Mn(3) bond length is 2.49 Å. All Mn(2)-Mn(2) bond lengths are 2.63 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one Mn(2) and one Al(1) atom. The Mn(3)-Al(1) bond length is 1.20 Å. Al(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(3) atom.