data_Hf2TiBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   146.88
_cell_angle_beta   130.6
_cell_angle_gamma   60.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiBe
_chemical_formula_sum   'Hf2 Ti1 Be1'
_cell_volume   72.38
_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  Hf1  1  0.6  0.0  0.04  1.0
  Hf  Hf2  1  0.0  0.34  0.79  1.0
  Ti  Ti3  1  0.0  0.0  0.84  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Hf2TiBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.68
_cell_length_c   5.61
_cell_angle_alpha   114.7
_cell_angle_beta   106.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiBe
_chemical_formula_sum   'Hf2 Ti1 Be1'
_cell_volume   72.38
_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  0.21  0.55  0.55  1.0
  Hf  Hf1  1  0.55  0.96  0.55  1.0
  Ti  Ti2  1  0.16  0.16  0.16  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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