data_BaMn2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.39
_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   86.35
_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  0.52  0.52  0.0  1.0
  Mn  Mn2  1  0.52  0.0  0.7  1.0
  Mn  Mn3  1  0.0  0.52  0.7  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_BaMn2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   3.39
_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   172.69
_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  0.02  0.5  0.0  1.0
  Mn  Mn1  4  0.26  0.26  0.7  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

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