data_MnAl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.94
_cell_angle_alpha   112.83
_cell_angle_beta   112.83
_cell_angle_gamma   29.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Cl
_chemical_formula_sum   'Mn1 Al2 Cl1'
_cell_volume   68.46
_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  Mn3  1  0.57  0.0  0.08  1.0
  Al  Al0  1  0.25  0.0  0.2  1.0
  Al  Al1  1  0.3  0.0  0.42  1.0
  Cl  Cl2  1  0.98  0.0  0.08  1.0

data_MnAl2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.94
_cell_length_c   5.54
_cell_angle_alpha   112.83
_cell_angle_beta   104.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Cl
_chemical_formula_sum   'Mn1 Al2 Cl1'
_cell_volume   68.46
_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  0.08  0.57  1.0
  Al  Al1  1  0.0  0.2  0.25  1.0
  Al  Al2  1  0.0  0.42  0.3  1.0
  Cl  Cl3  1  0.0  0.08  0.98  1.0

Mn Al Al Cl
Mn Al Al Cl 0 1 o o o 0 3 o o o 1 2 o o o 1 3 - o o 
MnAl2Cl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MnAl2Cl cluster. Mn(1) is bonded in a 1-coordinate geometry to one Cl(1) atom. The Mn(1)-Cl(1) bond length is 2.27 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Al(2) and one Cl(1) atom. The Al(1)-Al(2) bond length is 0.98 Å. The Al(1)-Cl(1) bond length is 1.39 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one Al(1) atom. Cl(1) is bonded in a 2-coordinate geometry to one Mn(1) and one Al(1) atom.