data_Hf2BeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BeB
_chemical_formula_sum   'Hf2 Be1 B1'
_cell_volume   61.01
_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  Hf2  1  0.75  0.75  0.0  1.0
  Hf  Hf3  1  0.0  0.0  0.48  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.75  0.75  0.48  1.0

data_Hf2BeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2BeB
_chemical_formula_sum   'Hf4 Be2 B2'
_cell_volume   122.02
_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  0.48  1.0
  Hf  Hf1  2  0.25  0.5  0.0  1.0
  Be  Be2  2  0.0  0.0  0.0  1.0
  B  B3  2  0.25  0.5  0.48  1.0

Hf Hf Be B
Hf Hf Be B 0 2 + + o 1 3 - - o 