data_NaB2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB2Ru
_chemical_formula_sum   'Na1 B2 Ru1'
_cell_volume   53.02
_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
  Na  Na2  1  0.0  0.0  0.72  1.0
  B  B0  1  0.0  0.0  0.46  1.0
  B  B1  1  0.55  0.0  0.92  1.0
  Ru  Ru3  1  0.55  0.0  0.06  1.0

data_NaB2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB2Ru
_chemical_formula_sum   'Na1 B2 Ru1'
_cell_volume   53.02
_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
  Na  Na0  1  0.0  0.0  0.72  1.0
  B  B1  1  0.0  0.0  0.46  1.0
  B  B2  1  0.55  0.0  0.92  1.0
  Ru  Ru3  1  0.55  0.0  0.06  1.0

Na B B Ru
Na B B Ru 0 2 - o o 0 2 o o o 0 1 o o o 2 3 o o + 