data_Be2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   2.29
_cell_angle_alpha   103.28
_cell_angle_beta   103.28
_cell_angle_gamma   120.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeB
_chemical_formula_sum   'Be2 Fe1 B1'
_cell_volume   32.27
_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  Be1  1  0.54  0.86  0.02  1.0
  Be  Be2  1  0.54  0.14  0.02  1.0
  Fe  Fe3  1  0.14  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Be2FeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.29
_cell_length_b   3.81
_cell_length_c   4.29
_cell_angle_alpha   114.96
_cell_angle_beta   103.28
_cell_angle_gamma   94.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2FeB
_chemical_formula_sum   'Be2 Fe1 B1'
_cell_volume   32.27
_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  0.16  0.14  0.68  1.0
  Be  Be1  1  0.87  0.86  0.4  1.0
  Fe  Fe2  1  -0.0  0.0  0.14  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Be Be Fe B