data_LaHfZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   131.46
_cell_angle_beta   131.46
_cell_angle_gamma   71.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfZr2
_chemical_formula_sum   'La1 Hf1 Zr2'
_cell_volume   101.03
_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
  La  La1  1  0.0  0.0  0.63  1.0
  Hf  Hf0  1  0.34  0.0  0.31  1.0
  Zr  Zr2  1  0.0  0.34  0.31  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_LaHfZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.69
_cell_angle_alpha   114.27
_cell_angle_beta   114.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfZr2
_chemical_formula_sum   'La1 Hf1 Zr2'
_cell_volume   101.03
_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
  La  La0  1  0.37  0.0  0.37  1.0
  Hf  Hf1  1  0.69  0.0  0.02  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.02  0.34  0.02  1.0

La Hf Zr Zr