data_Sc3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Ru
_chemical_formula_sum   'Sc6 Ru2'
_cell_volume   157.65
_cell_formula_units_Z   2
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  0.84  0.97  0.45  1.0
  Sc  Sc3  1  0.43  0.56  0.45  1.0
  Sc  Sc4  1  0.84  0.03  0.15  1.0
  Sc  Sc5  1  0.03  0.97  0.45  1.0
  Sc  Sc6  1  0.43  0.44  0.15  1.0
  Sc  Sc7  1  0.03  0.03  0.15  1.0
  Ru  Ru0  1  0.43  0.56  0.15  1.0
  Ru  Ru1  1  0.43  0.44  0.45  1.0

data_Sc3Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.59
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   111.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc3Ru
_chemical_formula_sum   'Sc6 Ru2'
_cell_volume   157.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Sc0  2  0.15  0.0  0.56  1.0
  Sc  Sc1  2  0.15  0.41  0.97  1.0
  Sc  Sc2  2  0.15  0.59  0.97  1.0
  Ru  Ru3  2  0.15  0.0  0.44  1.0

Sc Sc Sc Sc Sc Sc Ru Ru