data_ZrGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   135.52
_cell_angle_beta   135.52
_cell_angle_gamma   64.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2Ru
_chemical_formula_sum   'Zr1 Ge2 Ru1'
_cell_volume   67.04
_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
  Zr  Zr3  1  0.0  0.0  0.37  1.0
  Ge  Ge0  1  0.0  0.96  0.19  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.96  0.0  0.19  1.0

data_ZrGe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.17
_cell_angle_alpha   112.24
_cell_angle_beta   112.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2Ru
_chemical_formula_sum   'Zr1 Ge2 Ru1'
_cell_volume   67.04
_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
  Zr  Zr0  1  0.37  0.37  0.37  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.23  0.19  0.23  1.0
  Ru  Ru3  1  0.19  0.23  0.23  1.0

Zr Ge Ge Ru