data_Hf2Be2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   159.83
_cell_angle_beta   159.83
_cell_angle_gamma   28.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Be2Fe
_chemical_formula_sum   'Hf2 Be2 Fe1'
_cell_volume   73.43
_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
  Hf  Hf3  1  0.0  0.0  0.9  1.0
  Hf  Hf4  1  0.0  0.0  0.6  1.0
  Be  Be0  1  0.0  0.49  0.13  1.0
  Be  Be1  1  0.49  0.0  0.13  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_Hf2Be2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   104.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2Be2Fe
_chemical_formula_sum   'Hf4 Be4 Fe2'
_cell_volume   146.86
_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
  Hf  Hf0  2  0.0  0.0  0.1  1.0
  Hf  Hf1  2  0.0  0.0  0.4  1.0
  Be  Be2  4  0.25  0.25  0.36  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Hf Hf Be Be Fe