data_ScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   17.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2
_chemical_formula_sum   'Sc8 Ru16'
_cell_volume   395.73
_cell_formula_units_Z   8
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  Sc16  1  0.0  0.0  0.56  1.0
  Sc  Sc17  1  0.0  0.0  0.58  1.0
  Sc  Sc18  1  0.0  0.0  0.13  1.0
  Sc  Sc19  1  0.0  0.0  0.01  1.0
  Sc  Sc20  1  0.58  0.49  0.45  1.0
  Sc  Sc21  1  0.0  0.98  0.69  1.0
  Sc  Sc22  1  0.0  0.98  0.88  1.0
  Sc  Sc23  1  0.58  0.49  0.26  1.0
  Ru  Ru0  1  0.58  0.49  0.17  1.0
  Ru  Ru1  1  0.0  0.98  0.98  1.0
  Ru  Ru2  1  0.0  0.98  0.74  1.0
  Ru  Ru3  1  0.58  0.49  0.41  1.0
  Ru  Ru4  1  0.71  0.24  0.0  1.0
  Ru  Ru5  1  0.29  0.24  0.0  1.0
  Ru  Ru6  1  0.58  0.0  0.0  1.0
  Ru  Ru7  1  0.71  0.24  0.57  1.0
  Ru  Ru8  1  0.29  0.24  0.57  1.0
  Ru  Ru9  1  0.58  0.0  0.57  1.0
  Ru  Ru10  1  0.25  0.72  0.29  1.0
  Ru  Ru11  1  0.91  0.72  0.29  1.0
  Ru  Ru12  1  0.58  0.02  0.29  1.0
  Ru  Ru13  1  0.33  0.75  0.86  1.0
  Ru  Ru14  1  0.67  0.75  0.86  1.0
  Ru  Ru15  1  0.0  0.45  0.86  1.0

data_ScRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   17.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2
_chemical_formula_sum   'Sc8 Ru16'
_cell_volume   395.73
_cell_formula_units_Z   8
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  Sc0  1  0.0  0.0  0.01  1.0
  Sc  Sc1  1  0.0  0.0  0.13  1.0
  Sc  Sc2  1  0.0  0.0  0.56  1.0
  Sc  Sc3  1  0.0  0.0  0.58  1.0
  Sc  Sc4  1  0.0  0.98  0.69  1.0
  Sc  Sc5  1  0.0  0.98  0.88  1.0
  Sc  Sc6  1  0.58  0.49  0.26  1.0
  Sc  Sc7  1  0.58  0.49  0.45  1.0
  Ru  Ru8  1  0.0  0.45  0.86  1.0
  Ru  Ru9  1  0.0  0.98  0.74  1.0
  Ru  Ru10  1  0.0  0.98  0.98  1.0
  Ru  Ru11  1  0.25  0.72  0.29  1.0
  Ru  Ru12  1  0.29  0.24  -0.0  1.0
  Ru  Ru13  1  0.29  0.24  0.57  1.0
  Ru  Ru14  1  0.33  0.75  0.86  1.0
  Ru  Ru15  1  0.58  0.0  -0.0  1.0
  Ru  Ru16  1  0.58  0.0  0.57  1.0
  Ru  Ru17  1  0.58  0.02  0.29  1.0
  Ru  Ru18  1  0.58  0.49  0.17  1.0
  Ru  Ru19  1  0.58  0.49  0.41  1.0
  Ru  Ru20  1  0.67  0.75  0.86  1.0
  Ru  Ru21  1  0.71  0.24  -0.0  1.0
  Ru  Ru22  1  0.71  0.24  0.57  1.0
  Ru  Ru23  1  0.91  0.72  0.29  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru
Sc Sc Sc Sc Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru 0 1 o o o 0 16 o o o 1 16 o o o 2 3 o o o 3 9 o - - 3 13 o o o 4 11 o o o 5 10 o o o 6 22 - o o 6 9 o o o 7 8 o o o 7 19 o o o 9 13 o + + 12 14 o o o 15 17 o o o 18 19 - o o 18 20 o + o 21 23 o o o 21 22 o o o 