data_LaHf2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.26
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   96.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Pd
_chemical_formula_sum   'La1 Hf2 Pd1'
_cell_volume   95.13
_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  La2  1  0.79  0.13  0.48  1.0
  Hf  Hf0  1  0.4  0.13  0.58  1.0
  Hf  Hf1  1  0.43  0.0  0.31  1.0
  Pd  Pd3  1  0.26  0.0  0.21  1.0

data_LaHf2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.26
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   96.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Pd
_chemical_formula_sum   'La1 Hf2 Pd1'
_cell_volume   95.13
_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  0.79  0.13  0.48  1.0
  Hf  Hf1  1  0.4  0.13  0.58  1.0
  Hf  Hf2  1  0.43  0.0  0.31  1.0
  Pd  Pd3  1  0.26  0.0  0.21  1.0

La Hf Hf Pd
La Hf Hf Pd 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o o 