data_HfZn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Si
_chemical_formula_sum   'Hf1 Zn2 Si1'
_cell_volume   65.6
_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  0.16  0.0  0.08  1.0
  Zn  Zn2  1  0.16  0.0  0.28  1.0
  Zn  Zn3  1  0.0  0.0  0.93  1.0
  Si  Si1  1  0.0  0.0  0.41  1.0

data_HfZn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Si
_chemical_formula_sum   'Hf1 Zn2 Si1'
_cell_volume   65.6
_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  0.16  0.0  0.08  1.0
  Zn  Zn1  1  0.0  0.0  0.93  1.0
  Zn  Zn2  1  0.16  0.0  0.28  1.0
  Si  Si3  1  0.0  0.0  0.41  1.0

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