data_Tb(MnAl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   136.43
_cell_angle_beta   99.11
_cell_angle_gamma   96.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(MnAl)6
_chemical_formula_sum   'Tb1 Mn6 Al6'
_cell_volume   186.54
_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
  Tb  Tb0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.23  0.15  0.2  1.0
  Mn  Mn2  1  0.77  0.15  0.2  1.0
  Mn  Mn3  1  0.23  0.85  0.2  1.0
  Mn  Mn4  1  0.23  0.15  0.8  1.0
  Mn  Mn5  1  0.0  0.27  0.41  1.0
  Mn  Mn6  1  0.46  0.03  0.0  1.0
  Al  Al7  1  0.0  0.0  0.75  1.0
  Al  Al8  1  0.0  0.0  0.06  1.0
  Al  Al9  1  0.0  0.91  0.0  1.0
  Al  Al10  1  0.0  0.69  0.0  1.0
  Al  Al11  1  0.46  0.0  0.74  1.0
  Al  Al12  1  0.0  0.3  0.67  1.0

data_Tb(MnAl)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   80.89
_cell_angle_beta   68.21
_cell_angle_gamma   68.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(MnAl)6
_chemical_formula_sum   'Tb1 Mn6 Al6'
_cell_volume   186.54
_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
  Tb  Tb0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.03  0.54  0.97  1.0
  Mn  Mn2  1  0.15  0.23  0.05  1.0
  Mn  Mn3  1  0.15  0.77  0.05  1.0
  Mn  Mn4  1  0.15  0.77  0.65  1.0
  Mn  Mn5  1  0.27  0.0  0.14  1.0
  Mn  Mn6  1  0.85  0.77  0.35  1.0
  Al  Al7  1  0.0  0.0  0.06  1.0
  Al  Al8  1  0.0  0.0  0.75  1.0
  Al  Al9  1  0.0  0.54  0.74  1.0
  Al  Al10  1  0.3  0.0  0.37  1.0
  Al  Al11  1  0.69  0.0  0.31  1.0
  Al  Al12  1  0.91  0.0  0.09  1.0

Tb Mn Mn Mn Mn Mn Mn Al Al Al Al Al Al
Tb(MnAl)6 crystallizes in the triclinic P1 space group. Tb(1) is bonded in a single-bond geometry to one Mn(1), one Mn(2), one Al(1), and one Al(2) atom. The Tb(1)-Mn(1) bond length is 1.48 Å. The Tb(1)-Mn(2) bond length is 2.05 Å. The Tb(1)-Al(1) bond length is 1.64 Å. The Tb(1)-Al(2) bond length is 0.38 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Tb(1), one Mn(6), and one Al(2) atom. The Mn(1)-Mn(6) bond length is 2.04 Å. The Mn(1)-Al(2) bond length is 1.43 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one Tb(1), one Mn(5), one Mn(6), and one Al(2) atom. The Mn(2)-Mn(5) bond length is 1.52 Å. The Mn(2)-Mn(6) bond length is 1.96 Å. The Mn(2)-Al(2) bond length is 1.92 Å. In the third Mn site, Mn(3) is bonded in a distorted single-bond geometry to one Al(4) atom. The Mn(3)-Al(4) bond length is 1.47 Å. In the fourth Mn site, Mn(4) is bonded in a 3-coordinate geometry to one Al(1), one Al(5), and one Al(6) atom. The Mn(4)-Al(1) bond length is 1.58 Å. The Mn(4)-Al(5) bond length is 1.86 Å. The Mn(4)-Al(6) bond length is 2.28 Å. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Mn(2), one Al(2), and one Al(6) atom. The Mn(5)-Al(2) bond length is 1.59 Å. The Mn(5)-Al(6) bond length is 1.60 Å. In the sixth Mn site, Mn(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Al(5) atom. The Mn(6)-Al(5) bond length is 1.60 Å. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one Mn(4) atom. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Tb(1), one Mn(1), one Mn(2), one Mn(5), and one Al(3) atom. The Al(2)-Al(3) bond length is 0.39 Å. In the third Al site, Al(3) is bonded in a 1-coordinate geometry to one Al(2) and one Al(4) atom. The Al(3)-Al(4) bond length is 1.50 Å. In the fourth Al site, Al(4) is bonded in a 3-coordinate geometry to one Mn(3), one Al(3), and one Al(6) atom. The Al(4)-Al(6) bond length is 1.80 Å. In the fifth Al site, Al(5) is bonded in a distorted L-shaped geometry to one Mn(4) and one Mn(6) atom. In the sixth Al site, Al(6) is bonded in a 1-coordinate geometry to one Mn(4), one Mn(5), and one Al(4) atom.