data_CaY2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.86
_cell_length_b   11.86
_cell_length_c   11.86
_cell_angle_alpha   16.93
_cell_angle_beta   16.93
_cell_angle_gamma   16.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Hf
_chemical_formula_sum   'Ca1 Y2 Hf1'
_cell_volume   123.43
_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  Y2  1  0.0  0.0  0.63  1.0
  Y  Y3  1  0.0  0.0  0.44  1.0
  Hf  Hf1  1  0.0  0.0  0.54  1.0

data_CaY2Hf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   3.49
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   99.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaY2Hf
_chemical_formula_sum   'Ca2 Y4 Hf2'
_cell_volume   246.86
_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  0.0  0.0  0.37  1.0
  Y  Y2  2  0.0  0.0  0.56  1.0
  Hf  Hf3  2  0.0  0.0  0.46  1.0

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