data_BaSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ru
_chemical_formula_sum   'Ba1 Sc2 Ru1'
_cell_volume   103.06
_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
  Ba  Ba0  1  0.0  0.0  0.63  1.0
  Sc  Sc2  1  0.67  0.67  0.48  1.0
  Sc  Sc3  1  0.67  0.67  0.78  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_BaSc2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2Ru
_chemical_formula_sum   'Ba2 Sc4 Ru2'
_cell_volume   206.13
_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
  Ba  Ba0  2  0.0  0.0  0.63  1.0
  Sc  Sc1  2  0.17  0.5  0.48  1.0
  Sc  Sc2  2  0.17  0.5  0.78  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Ba Sc Sc Ru
Ba Sc Sc Ru 0 1 - - o 0 2 - - o 0 3 o o + 2 3 + + + 2 3 + o + 2 3 o + + 3 3 + o o 3 3 o + o 