data_HfSiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiGe2
_chemical_formula_sum   'Hf1 Si1 Ge2'
_cell_volume   70.13
_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  Hf2  1  0.0  0.0  0.75  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.78  0.78  0.34  1.0
  Ge  Ge1  1  0.78  0.78  0.17  1.0

data_HfSiGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSiGe2
_chemical_formula_sum   'Hf2 Si2 Ge4'
_cell_volume   140.26
_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  0.75  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.28  0.5  0.17  1.0
  Ge  Ge3  2  0.28  0.5  0.34  1.0

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