data_Hf3Be5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Be5
_chemical_formula_sum   'Hf3 Be5'
_cell_volume   110.03
_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  Hf5  1  0.05  0.0  0.0  1.0
  Hf  Hf6  1  0.05  0.61  0.11  1.0
  Hf  Hf7  1  0.05  0.39  0.11  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.52  0.14  0.0  1.0
  Be  Be2  1  0.52  0.86  0.0  1.0
  Be  Be3  1  0.67  0.0  0.11  1.0
  Be  Be4  1  0.42  0.0  0.11  1.0

data_Hf3Be5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   108.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Be5
_chemical_formula_sum   'Hf3 Be5'
_cell_volume   110.03
_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  Hf0  1  0.0  0.05  0.0  1.0
  Hf  Hf1  1  0.11  0.05  0.39  1.0
  Hf  Hf2  1  0.11  0.05  0.61  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0
  Be  Be4  1  0.0  0.52  0.14  1.0
  Be  Be5  1  0.0  0.52  0.86  1.0
  Be  Be6  1  0.11  0.42  0.0  1.0
  Be  Be7  1  0.11  0.67  0.0  1.0

Hf Hf Hf Be Be Be Be Be