data_CdB2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.18
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB2Ru
_chemical_formula_sum   'Cd1 B2 Ru1'
_cell_volume   49.23
_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
  Cd  Cd2  1  0.0  0.0  0.77  1.0
  B  B0  1  0.4  0.59  0.87  1.0
  B  B1  1  0.4  0.59  0.67  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_CdB2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.18
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB2Ru
_chemical_formula_sum   'Cd1 B2 Ru1'
_cell_volume   49.23
_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
  Cd  Cd0  1  0.0  0.0  0.77  1.0
  B  B1  1  0.4  0.59  0.67  1.0
  B  B2  1  0.4  0.59  0.87  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Cd B B Ru
Cd B B Ru 0 3 o o + 1 2 o o o 