data_Hf2ZnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnSi
_chemical_formula_sum   'Hf2 Zn1 Si1'
_cell_volume   71.3
_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  1.0  0.0  0.11  1.0
  Hf  Hf1  1  1.0  0.0  0.87  1.0
  Zn  Zn3  1  0.0  0.0  0.99  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Hf2ZnSi
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.99
_cell_length_b   4.47
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Hf2ZnSi
_chemical_formula_sum   'Hf4 Zn2 Si2'
_cell_volume   142.6
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.13  1.0
  Hf  Hf1  2  0.0  0.0  0.89  1.0
  Zn  Zn2  2  0.0  0.0  0.01  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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