data_BaMn2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Al
_chemical_formula_sum   'Ba1 Mn2 Al1'
_cell_volume   73.35
_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
  Ba  Ba1  1  0.53  0.53  0.03  1.0
  Mn  Mn2  1  0.0  0.0  0.75  1.0
  Mn  Mn3  1  0.53  0.53  0.76  1.0
  Al  Al0  1  0.0  0.0  0.28  1.0

data_BaMn2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMn2Al
_chemical_formula_sum   'Ba2 Mn4 Al2'
_cell_volume   146.7
_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
  Ba  Ba0  2  0.03  0.5  0.03  1.0
  Mn  Mn1  2  0.0  0.0  0.75  1.0
  Mn  Mn2  2  0.03  0.5  0.76  1.0
  Al  Al3  2  0.0  0.0  0.28  1.0

Ba Mn Mn Al
Ba Mn Mn Al 0 2 o o - 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 3 3 + o o 3 3 o + o 