data_HfZn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   4.06
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Sn
_chemical_formula_sum   'Hf1 Zn2 Sn1'
_cell_volume   77.83
_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
  Hf  Hf0  1  0.0  0.0  0.94  1.0
  Zn  Zn2  1  0.63  0.03  0.6  1.0
  Zn  Zn3  1  0.63  0.03  0.28  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0

data_HfZn2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.06
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Sn
_chemical_formula_sum   'Hf1 Zn2 Sn1'
_cell_volume   77.83
_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
  Hf  Hf0  1  0.0  0.0  0.94  1.0
  Zn  Zn1  1  0.63  0.03  0.28  1.0
  Zn  Zn2  1  0.63  0.03  0.6  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

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