data_HfTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiZn2
_chemical_formula_sum   'Hf1 Ti1 Zn2'
_cell_volume   67.41
_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  0.09  0.09  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.09  0.93  1.0
  Zn  Zn3  1  0.09  0.0  0.93  1.0

data_HfTiZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTiZn2
_chemical_formula_sum   'Hf2 Ti2 Zn4'
_cell_volume   134.82
_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  0.09  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Zn  Zn2  4  0.04  0.04  0.93  1.0

Hf Ti Zn Zn
Hf Ti Zn Zn 0 1 o o o 0 2 o o - 0 3 o o - 1 3 o o - 1 2 o o - 2 3 o o o 