data_BeAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   140.47
_cell_angle_beta   130.88
_cell_angle_gamma   64.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Fe
_chemical_formula_sum   'Be1 Al2 Fe1'
_cell_volume   47.4
_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  0.03  1.0
  Al  Al0  1  0.0  0.0  0.76  1.0
  Al  Al1  1  0.57  0.0  0.03  1.0
  Fe  Fe3  1  0.0  0.93  0.84  1.0

data_BeAl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.86
_cell_length_c   4.64
_cell_angle_alpha   114.56
_cell_angle_beta   109.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Fe
_chemical_formula_sum   'Be1 Al2 Fe1'
_cell_volume   47.4
_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  Be0  1  0.97  0.97  0.97  1.0
  Al  Al1  1  0.24  0.24  0.24  1.0
  Al  Al2  1  0.53  0.97  0.53  1.0
  Fe  Fe3  1  0.16  0.09  0.09  1.0

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