data_HfZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   150.37
_cell_angle_beta   150.37
_cell_angle_gamma   42.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2
_chemical_formula_sum   'Hf1 Zn2'
_cell_volume   50.78
_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  0.0  1.0
  Zn  Zn1  1  0.0  0.0  0.49  1.0
  Zn  Zn2  1  0.0  0.0  0.56  1.0

data_HfZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   111.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZn2
_chemical_formula_sum   'Hf2 Zn4'
_cell_volume   101.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.06  0.5  0.56  1.0
  Zn  Zn2  2  0.49  0.0  0.49  1.0

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