data_HfCd2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd2Sb
_chemical_formula_sum   'Hf1 Cd2 Sb1'
_cell_volume   95.97
_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  Hf2  1  0.03  0.0  0.01  1.0
  Cd  Cd0  1  0.03  0.0  0.64  1.0
  Cd  Cd1  1  0.0  0.0  0.27  1.0
  Sb  Sb3  1  0.0  0.0  0.82  1.0

data_HfCd2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd2Sb
_chemical_formula_sum   'Hf1 Cd2 Sb1'
_cell_volume   95.97
_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  0.03  0.0  0.01  1.0
  Cd  Cd1  1  0.0  0.0  0.27  1.0
  Cd  Cd2  1  0.03  0.0  0.64  1.0
  Sb  Sb3  1  0.0  0.0  0.82  1.0

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