data_HfBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   5.11
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe3
_chemical_formula_sum   'Hf2 Be6'
_cell_volume   93.54
_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
  Hf  Hf6  1  0.0  0.55  0.09  1.0
  Hf  Hf7  1  0.8  0.0  0.01  1.0
  Be  Be0  1  0.0  0.69  0.6  1.0
  Be  Be1  1  0.8  0.97  0.5  1.0
  Be  Be2  1  0.8  0.55  0.01  1.0
  Be  Be3  1  0.0  0.42  0.6  1.0
  Be  Be4  1  0.8  0.14  0.5  1.0
  Be  Be5  1  0.0  0.0  0.08  1.0

data_HfBe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.1
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe3
_chemical_formula_sum   'Hf2 Be6'
_cell_volume   93.54
_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
  Hf  Hf0  1  0.0  0.91  0.45  1.0
  Hf  Hf1  1  0.2  0.99  0.0  1.0
  Be  Be2  1  0.0  0.4  0.31  1.0
  Be  Be3  1  0.0  0.4  0.58  1.0
  Be  Be4  1  0.0  0.92  0.0  1.0
  Be  Be5  1  0.2  0.5  0.03  1.0
  Be  Be6  1  0.2  0.5  0.86  1.0
  Be  Be7  1  0.2  0.99  0.45  1.0

Hf Hf Be Be Be Be Be Be