data_LaHfNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   4.33
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   107.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfNi2
_chemical_formula_sum   'La1 Hf1 Ni2'
_cell_volume   77.7
_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  0.44  0.0  0.32  1.0
  Hf  Hf0  1  0.11  0.17  0.97  1.0
  Ni  Ni2  1  0.17  0.17  0.13  1.0
  Ni  Ni3  1  0.8  0.0  0.53  1.0

data_LaHfNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.33
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   107.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfNi2
_chemical_formula_sum   'La1 Hf1 Ni2'
_cell_volume   77.7
_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  0.44  0.0  0.32  1.0
  Hf  Hf1  1  0.11  0.17  0.97  1.0
  Ni  Ni2  1  0.17  0.17  0.13  1.0
  Ni  Ni3  1  0.8  0.0  0.53  1.0

La Hf Ni Ni
La Hf Ni Ni 0 2 o o o 0 3 o o o 1 2 o o + 