data_MnAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   88.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl3
_chemical_formula_sum   'Mn2 Al6'
_cell_volume   120.29
_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  Mn6  1  0.7  0.71  0.12  1.0
  Mn  Mn7  1  0.7  0.29  0.37  1.0
  Al  Al0  1  0.7  0.96  0.37  1.0
  Al  Al1  1  0.7  0.04  0.12  1.0
  Al  Al2  1  0.45  0.59  0.37  1.0
  Al  Al3  1  0.94  0.41  0.12  1.0
  Al  Al4  1  0.94  0.59  0.37  1.0
  Al  Al5  1  0.45  0.41  0.12  1.0

data_MnAl3
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.5
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   MnAl3
_chemical_formula_sum   'Mn2 Al6'
_cell_volume   120.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.12  0.5  0.29  1.0
  Al  Al1  4  0.12  0.25  0.59  1.0
  Al  Al2  2  0.12  0.5  0.96  1.0

Mn Mn Al Al Al Al Al Al