data_HfBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   139.71
_cell_angle_beta   74.1
_cell_angle_gamma   120.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe
_chemical_formula_sum   'Hf3 Be3'
_cell_volume   93.53
_cell_formula_units_Z   3
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  0.92  0.34  0.64  1.0
  Hf  Hf4  1  0.0  0.0  0.1  1.0
  Hf  Hf5  1  0.92  0.66  0.64  1.0
  Be  Be0  1  0.0  0.0  0.01  1.0
  Be  Be1  1  0.0  0.51  0.39  1.0
  Be  Be2  1  0.0  0.37  0.39  1.0

data_HfBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.5
_cell_length_c   5.56
_cell_angle_alpha   119.63
_cell_angle_beta   110.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe
_chemical_formula_sum   'Hf3 Be3'
_cell_volume   93.53
_cell_formula_units_Z   3
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  0.9  0.9  1.0
  Hf  Hf1  1  0.42  0.7  0.79  1.0
  Hf  Hf2  1  0.74  0.02  0.11  1.0
  Be  Be3  1  0.0  0.99  0.99  1.0
  Be  Be4  1  0.37  0.98  0.98  1.0
  Be  Be5  1  0.51  0.11  0.11  1.0

Hf Hf Hf Be Be Be
Hf Hf Hf Be Be Be 0 5 + o o 1 3 o o o 2 4 + o o 4 5 o o o 