data_HfBeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeSb2
_chemical_formula_sum   'Hf1 Be1 Sb2'
_cell_volume   83.6
_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  0.0  0.0  0.06  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.93  0.0  0.28  1.0
  Sb  Sb3  1  0.93  0.0  0.84  1.0

data_HfBeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeSb2
_chemical_formula_sum   'Hf1 Be1 Sb2'
_cell_volume   83.6
_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  0.0  0.06  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.93  0.0  0.28  1.0
  Sb  Sb3  1  0.93  0.0  0.84  1.0

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