data_LaHf2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   10.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Zn
_chemical_formula_sum   'La1 Hf2 Zn1'
_cell_volume   92.05
_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  0.0  0.0  0.05  1.0
  Hf  Hf0  1  0.78  0.0  0.15  1.0
  Hf  Hf1  1  0.78  0.0  0.94  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_LaHf2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   10.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Zn
_chemical_formula_sum   'La1 Hf2 Zn1'
_cell_volume   92.05
_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  0.0  0.0  0.05  1.0
  Hf  Hf1  1  0.78  0.0  0.15  1.0
  Hf  Hf2  1  0.78  0.0  0.94  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

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