data_HfZn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.16
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Si
_chemical_formula_sum   'Hf1 Zn2 Si1'
_cell_volume   66.58
_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  0.49  0.08  0.61  1.0
  Zn  Zn2  1  0.0  0.08  0.33  1.0
  Zn  Zn3  1  0.0  0.0  0.03  1.0
  Si  Si1  1  0.0  0.0  0.47  1.0

data_HfZn2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.16
_cell_length_b   2.97
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfZn2Si
_chemical_formula_sum   'Hf1 Zn2 Si1'
_cell_volume   66.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.08  0.5  0.61  1.0
  Zn  Zn1  1  0.0  0.0  0.03  1.0
  Zn  Zn2  1  0.08  0.0  0.33  1.0
  Si  Si3  1  0.0  0.0  0.47  1.0

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