data_BaHf2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   120.92
_cell_angle_beta   120.92
_cell_angle_gamma   88.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Cd
_chemical_formula_sum   'Ba1 Hf2 Cd1'
_cell_volume   109.35
_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
  Ba  Ba0  1  0.0  0.66  0.93  1.0
  Hf  Hf2  1  0.66  0.0  0.93  1.0
  Hf  Hf3  1  0.0  0.0  0.87  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaHf2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.39
_cell_angle_alpha   119.54
_cell_angle_beta   119.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Cd
_chemical_formula_sum   'Ba1 Hf2 Cd1'
_cell_volume   109.35
_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
  Ba  Ba0  1  0.27  0.93  0.27  1.0
  Hf  Hf1  1  0.87  0.87  0.87  1.0
  Hf  Hf2  1  0.93  0.27  0.27  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

Ba Hf Hf Cd