data_MnBeAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.48
_cell_angle_alpha   102.48
_cell_angle_beta   102.48
_cell_angle_gamma   35.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeAl2
_chemical_formula_sum   'Mn1 Be1 Al2'
_cell_volume   51.28
_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  Mn3  1  0.76  0.0  0.18  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.13  0.0  0.1  1.0
  Al  Al1  1  0.39  0.0  0.26  1.0

data_MnBeAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.48
_cell_length_c   4.49
_cell_angle_alpha   102.48
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeAl2
_chemical_formula_sum   'Mn1 Be1 Al2'
_cell_volume   51.28
_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  0.0  0.18  0.76  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.1  0.13  1.0
  Al  Al3  1  0.0  0.26  0.39  1.0

Mn Be Al Al
Mn Be Al Al 0 3 o o o 0 2 + o o 0 1 + o o 1 2 o o o 2 3 o o o 