data_Mn2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   6.08
_cell_angle_alpha   109.48
_cell_angle_beta   109.48
_cell_angle_gamma   34.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Al
_chemical_formula_sum   'Mn4 Al2'
_cell_volume   70.57
_cell_formula_units_Z   2
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  0.55  0.0  0.35  1.0
  Mn  Mn3  1  0.06  0.0  0.34  1.0
  Mn  Mn4  1  0.76  0.0  0.36  1.0
  Mn  Mn5  1  0.27  0.0  0.34  1.0
  Al  Al0  1  0.66  0.0  0.41  1.0
  Al  Al1  1  0.16  0.0  0.28  1.0

data_Mn2Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.77
_cell_length_b   4.68
_cell_length_c   6.08
_cell_angle_alpha   109.48
_cell_angle_beta   90.0
_cell_angle_gamma   107.23
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mn2Al
_chemical_formula_sum   'Mn4 Al2'
_cell_volume   70.57
_cell_formula_units_Z   2
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  2  0.0  0.15  0.49  1.0
  Mn  Mn1  2  0.0  0.36  0.49  1.0
  Al  Al2  2  0.0  0.25  0.43  1.0

Mn Mn Mn Mn Al Al
Mn Mn Mn Mn Al Al 0 4 o o o 1 5 o o o 2 4 o o o 3 5 o o o 