data_Ge3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   141.12
_cell_angle_beta   120.8
_cell_angle_gamma   73.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge3Ru
_chemical_formula_sum   'Ge3 Ru1'
_cell_volume   66.42
_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
  Ge  Ge0  1  0.67  0.0  0.05  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.47  0.97  1.0
  Ru  Ru3  1  0.0  0.0  0.02  1.0

data_Ge3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.95
_cell_length_c   5.01
_cell_angle_alpha   119.6
_cell_angle_beta   109.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge3Ru
_chemical_formula_sum   'Ge3 Ru1'
_cell_volume   66.42
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.03  0.5  0.5  1.0
  Ge  Ge2  1  0.62  0.95  0.62  1.0
  Ru  Ru3  1  0.98  0.98  0.98  1.0

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