data_ScBRu
_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   145.7
_cell_angle_beta   145.7
_cell_angle_gamma   49.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBRu
_chemical_formula_sum   'Sc1 B1 Ru1'
_cell_volume   39.77
_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
  Sc  Sc2  1  0.0  0.0  0.11  1.0
  B  B0  1  0.0  0.0  0.33  1.0
  Ru  Ru1  1  0.0  0.0  0.67  1.0

data_ScBRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   114.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBRu
_chemical_formula_sum   'Sc2 B2 Ru2'
_cell_volume   79.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.0  0.0  0.89  1.0
  B  B1  2  0.0  0.0  0.67  1.0
  Ru  Ru2  2  0.0  0.0  0.33  1.0

Sc B Ru
Sc B Ru 0 1 o o o 1 2 o o o 