data_Mn2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   2.54
_cell_angle_alpha   102.49
_cell_angle_beta   102.49
_cell_angle_gamma   113.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlB
_chemical_formula_sum   'Mn2 Al1 B1'
_cell_volume   43.01
_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
  Mn  Mn2  1  0.73  0.88  0.17  1.0
  Mn  Mn3  1  0.73  0.12  0.17  1.0
  Al  Al0  1  0.46  0.0  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Mn2AlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   113.62
_cell_angle_beta   102.49
_cell_angle_gamma   102.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlB
_chemical_formula_sum   'Mn2 Al1 B1'
_cell_volume   43.01
_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
  Mn  Mn0  1  0.17  0.73  0.12  1.0
  Mn  Mn1  1  0.17  0.73  0.88  1.0
  Al  Al2  1  0.0  0.46  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mn Mn Al B