data_CaLa2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   3.36
_cell_angle_alpha   99.82
_cell_angle_beta   99.82
_cell_angle_gamma   115.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Hf
_chemical_formula_sum   'Ca1 La2 Hf1'
_cell_volume   129.72
_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
  La  La2  1  0.26  0.16  0.59  1.0
  La  La3  1  0.26  0.84  0.59  1.0
  Hf  Hf1  1  0.59  0.0  0.0  1.0

data_CaLa2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   115.38
_cell_angle_beta   99.82
_cell_angle_gamma   99.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Hf
_chemical_formula_sum   'Ca1 La2 Hf1'
_cell_volume   129.72
_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
  La  La1  1  0.59  0.26  0.84  1.0
  La  La2  1  0.59  0.26  0.16  1.0
  Hf  Hf3  1  0.0  0.59  0.0  1.0

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