data_Hf2BeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   7.32
_cell_angle_alpha   28.76
_cell_angle_beta   28.76
_cell_angle_gamma   28.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BeSb
_chemical_formula_sum   'Hf2 Be1 Sb1'
_cell_volume   80.24
_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  0.55  1.0
  Hf  Hf2  1  0.0  0.0  0.48  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.52  1.0

data_Hf2BeSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   3.64
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   106.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2BeSb
_chemical_formula_sum   'Hf4 Be2 Sb2'
_cell_volume   160.47
_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  0.45  1.0
  Hf  Hf1  2  0.0  0.0  0.52  1.0
  Be  Be2  2  0.0  0.0  0.0  1.0
  Sb  Sb3  2  0.0  0.0  0.48  1.0

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