data_Mg2MnAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   7.45
_cell_angle_alpha   152.66
_cell_angle_beta   152.66
_cell_angle_gamma   39.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnAl2
_chemical_formula_sum   'Mg2 Mn1 Al2'
_cell_volume   87.1
_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
  Mg  Mg2  1  0.0  0.76  0.51  1.0
  Mg  Mg3  1  0.76  0.0  0.51  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.26  1.0
  Al  Al1  1  0.0  0.0  0.79  1.0

data_Mg2MnAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   109.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2MnAl2
_chemical_formula_sum   'Mg4 Mn2 Al4'
_cell_volume   174.21
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  4  0.38  0.62  0.25  1.0
  Mn  Mn1  2  0.0  0.0  0.0  1.0
  Al  Al2  2  0.0  0.0  0.21  1.0
  Al  Al3  2  0.0  0.0  0.74  1.0

Mg Mg Mn Al Al
Mg Mg Mn Al Al 0 4 o + o 1 4 + o o 2 4 o o - 2 3 o o o 