data_BeAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Fe
_chemical_formula_sum   'Be1 Al2 Fe1'
_cell_volume   48.37
_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
  Be  Be2  1  0.0  0.0  0.95  1.0
  Al  Al0  1  0.0  0.0  0.31  1.0
  Al  Al1  1  0.48  0.48  0.56  1.0
  Fe  Fe3  1  0.48  0.48  1.0  1.0

data_BeAl2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeAl2Fe
_chemical_formula_sum   'Be2 Al4 Fe2'
_cell_volume   96.73
_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
  Be  Be0  2  0.0  0.0  0.95  1.0
  Al  Al1  2  0.0  0.0  0.31  1.0
  Al  Al2  2  0.48  0.0  0.56  1.0
  Fe  Fe3  2  0.48  0.0  1.0  1.0

Be Al Al Fe
Be Al Al Fe 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o + 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 3 - - - 1 3 - o - 1 3 o - - 1 3 o o - 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 2 + o o 2 2 o + o 2 3 o o o 