data_MnAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   16.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2
_chemical_formula_sum   'Mn8 Al16'
_cell_volume   365.05
_cell_formula_units_Z   8
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  Mn16  1  0.0  0.0  0.76  1.0
  Mn  Mn17  1  0.0  0.0  0.78  1.0
  Mn  Mn18  1  0.0  0.0  0.49  1.0
  Mn  Mn19  1  0.0  0.0  0.05  1.0
  Mn  Mn20  1  0.52  0.46  0.68  1.0
  Mn  Mn21  1  0.0  0.91  0.85  1.0
  Mn  Mn22  1  0.0  0.91  0.95  1.0
  Mn  Mn23  1  0.52  0.46  0.59  1.0
  Al  Al0  1  0.52  0.46  0.35  1.0
  Al  Al1  1  0.0  0.91  0.19  1.0
  Al  Al2  1  0.0  0.91  0.08  1.0
  Al  Al3  1  0.52  0.46  0.46  1.0
  Al  Al4  1  0.52  0.0  0.27  1.0
  Al  Al5  1  0.74  0.19  0.27  1.0
  Al  Al6  1  0.26  0.19  0.27  1.0
  Al  Al7  1  0.52  0.0  0.0  1.0
  Al  Al8  1  0.74  0.19  0.0  1.0
  Al  Al9  1  0.26  0.19  0.0  1.0
  Al  Al10  1  0.52  0.96  0.4  1.0
  Al  Al11  1  0.23  0.71  0.4  1.0
  Al  Al12  1  0.82  0.71  0.4  1.0
  Al  Al13  1  0.0  0.41  0.13  1.0
  Al  Al14  1  0.3  0.66  0.13  1.0
  Al  Al15  1  0.7  0.66  0.13  1.0

data_MnAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   16.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2
_chemical_formula_sum   'Mn8 Al16'
_cell_volume   365.05
_cell_formula_units_Z   8
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  0.91  0.85  1.0
  Mn  Mn1  1  -0.0  0.91  0.95  1.0
  Mn  Mn2  1  0.0  0.0  0.05  1.0
  Mn  Mn3  1  0.0  0.0  0.49  1.0
  Mn  Mn4  1  0.0  0.0  0.76  1.0
  Mn  Mn5  1  0.0  0.0  0.78  1.0
  Mn  Mn6  1  0.52  0.46  0.59  1.0
  Mn  Mn7  1  0.52  0.46  0.68  1.0
  Al  Al8  1  -0.0  0.41  0.13  1.0
  Al  Al9  1  -0.0  0.91  0.08  1.0
  Al  Al10  1  -0.0  0.91  0.19  1.0
  Al  Al11  1  0.23  0.71  0.4  1.0
  Al  Al12  1  0.26  0.19  0.0  1.0
  Al  Al13  1  0.26  0.19  0.27  1.0
  Al  Al14  1  0.3  0.66  0.13  1.0
  Al  Al15  1  0.52  0.0  0.0  1.0
  Al  Al16  1  0.52  0.0  0.27  1.0
  Al  Al17  1  0.52  0.46  0.35  1.0
  Al  Al18  1  0.52  0.46  0.46  1.0
  Al  Al19  1  0.52  0.96  0.4  1.0
  Al  Al20  1  0.7  0.66  0.13  1.0
  Al  Al21  1  0.74  0.19  0.0  1.0
  Al  Al22  1  0.74  0.19  0.27  1.0
  Al  Al23  1  0.82  0.71  0.4  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al