data_SrHf2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   150.96
_cell_angle_beta   126.74
_cell_angle_gamma   61.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Cd
_chemical_formula_sum   'Sr1 Hf2 Cd1'
_cell_volume   107.41
_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
  Sr  Sr3  1  0.0  0.0  0.71  1.0
  Hf  Hf1  1  0.0  0.0  0.01  1.0
  Hf  Hf2  1  0.64  0.0  0.47  1.0
  Cd  Cd0  1  0.0  0.93  0.02  1.0

data_SrHf2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.85
_cell_length_c   6.53
_cell_angle_alpha   116.63
_cell_angle_beta   104.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Cd
_chemical_formula_sum   'Sr1 Hf2 Cd1'
_cell_volume   107.41
_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
  Sr  Sr0  1  0.0  0.71  0.71  1.0
  Hf  Hf1  1  0.0  0.01  0.01  1.0
  Hf  Hf2  1  0.0  0.47  0.84  1.0
  Cd  Cd3  1  0.07  0.09  0.09  1.0

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