data_HfBeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.7
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   97.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeSb2
_chemical_formula_sum   'Hf1 Be1 Sb2'
_cell_volume   81.74
_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  0.59  0.0  0.95  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.47  0.85  0.48  1.0
  Sb  Sb3  1  0.45  0.85  0.41  1.0

data_HfBeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.74
_cell_length_c   5.95
_cell_angle_alpha   97.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeSb2
_chemical_formula_sum   'Hf1 Be1 Sb2'
_cell_volume   81.74
_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  0.41  0.05  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.15  0.53  0.52  1.0
  Sb  Sb3  1  0.15  0.55  0.59  1.0

Hf Be Sb Sb
Hf Be Sb Sb 0 1 + o + 2 3 o o o 