data_Be2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.31
_cell_angle_alpha   105.97
_cell_angle_beta   105.97
_cell_angle_gamma   32.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Fe
_chemical_formula_sum   'Be4 Fe2'
_cell_volume   52.27
_cell_formula_units_Z   2
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  0.44  0.0  0.64  1.0
  Be  Be1  1  0.38  0.0  0.45  1.0
  Be  Be2  1  0.39  0.0  0.76  1.0
  Be  Be3  1  0.43  0.0  0.33  1.0
  Fe  Fe4  1  0.11  0.0  0.02  1.0
  Fe  Fe5  1  0.71  0.0  0.06  1.0

data_Be2Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.47
_cell_length_b   4.35
_cell_length_c   5.31
_cell_angle_alpha   105.97
_cell_angle_beta   90.0
_cell_angle_gamma   106.47
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Be2Fe
_chemical_formula_sum   'Be4 Fe2'
_cell_volume   52.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.47  0.9  1.0
  Be  Be1  2  0.0  0.48  0.21  1.0
  Fe  Fe2  2  0.0  0.2  0.48  1.0

Be Be Be Be Fe Fe