data_Mg2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   153.39
_cell_angle_beta   140.88
_cell_angle_gamma   47.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlB
_chemical_formula_sum   'Mg2 Al1 B1'
_cell_volume   65.73
_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  0.06  0.87  1.0
  Mg  Mg3  1  0.0  0.0  0.79  1.0
  Al  Al0  1  0.0  0.06  0.88  1.0
  B  B1  1  0.0  0.0  0.34  1.0

data_Mg2AlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.12
_cell_length_c   6.16
_cell_angle_alpha   109.56
_cell_angle_beta   103.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlB
_chemical_formula_sum   'Mg2 Al1 B1'
_cell_volume   65.73
_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  Mg0  1  0.0  0.79  0.79  1.0
  Mg  Mg1  1  0.94  0.81  0.81  1.0
  Al  Al2  1  0.94  0.82  0.82  1.0
  B  B3  1  0.0  0.34  0.34  1.0

Mg Mg Al B
Mg Mg Al B 0 2 o o o 0 1 o o o 0 3 o o + 0 3 o o o 0 3 o + + 1 2 o o o 1 3 o + + 1 3 o o + 1 3 o o o 2 3 o o + 2 3 o o o 2 3 o + + 3 3 o + + 