data_Ca2YHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   3.36
_cell_angle_alpha   101.33
_cell_angle_beta   101.33
_cell_angle_gamma   121.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YHf
_chemical_formula_sum   'Ca2 Y1 Hf1'
_cell_volume   126.21
_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  0.03  0.01  0.54  1.0
  Ca  Ca1  1  0.03  0.99  0.54  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.4  0.0  0.0  1.0

data_Ca2YHf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   6.26
_cell_length_c   6.92
_cell_angle_alpha   115.3
_cell_angle_beta   101.33
_cell_angle_gamma   95.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YHf
_chemical_formula_sum   'Ca2 Y1 Hf1'
_cell_volume   126.21
_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  0.53  0.99  0.01  1.0
  Ca  Ca1  1  0.55  0.01  0.04  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.0  0.0  0.4  1.0

Ca Ca Y Hf