data_CaY2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   11.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Hf
_chemical_formula_sum   'Ca1 Y2 Hf1'
_cell_volume   123.06
_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  0.61  1.0
  Y  Y2  1  0.0  0.0  0.23  1.0
  Y  Y3  1  0.93  0.0  0.81  1.0
  Hf  Hf1  1  0.93  0.0  0.74  1.0

data_CaY2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   11.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Hf
_chemical_formula_sum   'Ca1 Y2 Hf1'
_cell_volume   123.06
_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  0.61  1.0
  Y  Y1  1  0.0  0.0  0.23  1.0
  Y  Y2  1  0.93  0.0  0.81  1.0
  Hf  Hf3  1  0.93  0.0  0.74  1.0

Ca Y Y Hf