data_Hf2ReSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   21.8
_cell_angle_beta   21.8
_cell_angle_gamma   21.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReSb
_chemical_formula_sum   'Hf2 Re1 Sb1'
_cell_volume   83.66
_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  0.63  1.0
  Hf  Hf1  1  0.0  0.0  0.27  1.0
  Re  Re2  1  0.0  0.0  0.95  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_Hf2ReSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   3.35
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   102.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ReSb
_chemical_formula_sum   'Hf4 Re2 Sb2'
_cell_volume   167.31
_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  0.37  1.0
  Hf  Hf1  2  0.0  0.0  0.73  1.0
  Re  Re2  2  0.0  0.0  0.05  1.0
  Sb  Sb3  2  0.0  0.0  0.0  1.0

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