data_CaYHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYHf2
_chemical_formula_sum   'Ca1 Y1 Hf2'
_cell_volume   109.16
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.85  0.85  0.0  1.0
  Hf  Hf1  1  0.0  0.85  0.68  1.0
  Hf  Hf2  1  0.85  0.0  0.68  1.0

data_CaYHf2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaYHf2
_chemical_formula_sum   'Ca2 Y2 Hf4'
_cell_volume   218.33
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Y  Y1  2  0.35  0.5  0.0  1.0
  Hf  Hf2  4  0.42  0.42  0.68  1.0

Ca Y Hf Hf
Ca Y Hf Hf 0 1 - - o 0 3 - o - 0 2 o - - 1 2 + o - 1 3 o + - 2 3 - + o 