data_HfGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.57
_cell_angle_alpha   100.22
_cell_angle_beta   100.22
_cell_angle_gamma   42.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Ru
_chemical_formula_sum   'Hf1 Ge2 Ru1'
_cell_volume   67.59
_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  0.48  0.0  0.73  1.0
  Ge  Ge0  1  0.72  0.0  0.13  1.0
  Ge  Ge1  1  0.24  0.0  0.33  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_HfGe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.29
_cell_length_c   5.57
_cell_angle_alpha   100.22
_cell_angle_beta   90.0
_cell_angle_gamma   111.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Ru
_chemical_formula_sum   'Hf1 Ge2 Ru1'
_cell_volume   67.59
_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  0.0  0.52  0.27  1.0
  Ge  Ge1  1  0.0  0.28  0.87  1.0
  Ge  Ge2  1  0.0  0.76  0.67  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Hf Ge Ge Ru
Hf Ge Ge Ru 0 2 o o o 0 3 o o + 0 3 + o + 0 1 o o + 1 3 + o o 1 2 + o o 2 3 o o o 