data_Ge2BRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2BRu
_chemical_formula_sum   'Ge2 B1 Ru1'
_cell_volume   61.52
_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  Ge1  1  0.0  0.0  0.55  1.0
  Ge  Ge2  1  1.0  0.02  0.9  1.0
  B  B0  1  0.0  0.0  0.28  1.0
  Ru  Ru3  1  0.75  0.01  0.75  1.0

data_Ge2BRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2BRu
_chemical_formula_sum   'Ge2 B1 Ru1'
_cell_volume   61.52
_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  0.55  1.0
  Ge  Ge1  1  1.0  0.02  0.9  1.0
  B  B2  1  0.0  0.0  0.28  1.0
  Ru  Ru3  1  0.75  0.01  0.75  1.0

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