data_BeFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.0
_cell_angle_alpha   142.65
_cell_angle_beta   142.65
_cell_angle_gamma   53.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeB
_chemical_formula_sum   'Be1 Fe1 B1'
_cell_volume   23.34
_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  0.0  0.0  0.43  1.0
  Fe  Fe2  1  0.0  0.0  0.65  1.0
  B  B0  1  0.0  0.0  0.05  1.0

data_BeFeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   116.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeFeB
_chemical_formula_sum   'Be2 Fe2 B2'
_cell_volume   46.68
_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  0.57  1.0
  Fe  Fe1  2  0.0  0.0  0.35  1.0
  B  B2  2  0.0  0.0  0.95  1.0

Be Fe B
Be Fe B 0 1 o o o 0 2 o o o 1 2 o o + 