data_HfRe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   135.8
_cell_angle_beta   135.8
_cell_angle_gamma   64.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Sb
_chemical_formula_sum   'Hf1 Re2 Sb1'
_cell_volume   70.29
_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  0.98  0.0  0.23  1.0
  Re  Re1  1  0.0  0.0  0.46  1.0
  Re  Re2  1  0.0  0.98  0.23  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_HfRe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   5.27
_cell_angle_alpha   112.1
_cell_angle_beta   112.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Sb
_chemical_formula_sum   'Hf1 Re2 Sb1'
_cell_volume   70.29
_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  0.23  0.25  0.25  1.0
  Re  Re1  1  0.25  0.23  0.25  1.0
  Re  Re2  1  0.46  0.46  0.46  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

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