data_ScNi6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi6Ru
_chemical_formula_sum   'Sc4 Ni24 Ru4'
_cell_volume   389.71
_cell_formula_units_Z   4
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  Sc28  1  0.65  0.4  0.0  1.0
  Sc  Sc29  1  0.65  0.6  0.0  1.0
  Sc  Sc30  1  0.0  0.0  0.74  1.0
  Sc  Sc31  1  0.0  0.0  0.58  1.0
  Ni  Ni0  1  0.65  0.46  0.68  1.0
  Ni  Ni1  1  0.87  0.72  0.99  1.0
  Ni  Ni2  1  0.44  0.28  0.99  1.0
  Ni  Ni3  1  0.65  0.54  0.68  1.0
  Ni  Ni4  1  0.44  0.72  0.99  1.0
  Ni  Ni5  1  0.87  0.28  0.99  1.0
  Ni  Ni6  1  0.0  0.0  0.16  1.0
  Ni  Ni7  1  0.43  0.31  0.42  1.0
  Ni  Ni8  1  0.43  0.69  0.42  1.0
  Ni  Ni9  1  0.65  0.46  0.64  1.0
  Ni  Ni10  1  0.88  0.69  0.9  1.0
  Ni  Ni11  1  0.43  0.31  0.9  1.0
  Ni  Ni12  1  0.65  0.54  0.64  1.0
  Ni  Ni13  1  0.43  0.69  0.9  1.0
  Ni  Ni14  1  0.88  0.31  0.9  1.0
  Ni  Ni15  1  0.0  0.0  0.0  1.0
  Ni  Ni16  1  0.44  0.28  0.33  1.0
  Ni  Ni17  1  0.44  0.72  0.33  1.0
  Ni  Ni18  1  0.65  0.0  0.16  1.0
  Ni  Ni19  1  0.88  0.31  0.42  1.0
  Ni  Ni20  1  0.88  0.69  0.42  1.0
  Ni  Ni21  1  0.65  0.0  0.0  1.0
  Ni  Ni22  1  0.87  0.28  0.33  1.0
  Ni  Ni23  1  0.87  0.72  0.33  1.0
  Ru  Ru24  1  0.65  0.33  0.16  1.0
  Ru  Ru25  1  0.65  0.67  0.16  1.0
  Ru  Ru26  1  0.65  0.0  0.74  1.0
  Ru  Ru27  1  0.65  0.0  0.58  1.0

data_ScNi6Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi6Ru
_chemical_formula_sum   'Sc4 Ni24 Ru4'
_cell_volume   389.71
_cell_formula_units_Z   4
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  0.58  1.0
  Sc  Sc1  1  0.0  0.0  0.74  1.0
  Sc  Sc2  1  0.65  0.4  -0.0  1.0
  Sc  Sc3  1  0.65  0.6  -0.0  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.16  1.0
  Ni  Ni6  1  0.43  0.31  0.42  1.0
  Ni  Ni7  1  0.43  0.31  0.9  1.0
  Ni  Ni8  1  0.43  0.69  0.42  1.0
  Ni  Ni9  1  0.43  0.69  0.9  1.0
  Ni  Ni10  1  0.44  0.28  0.33  1.0
  Ni  Ni11  1  0.44  0.28  0.99  1.0
  Ni  Ni12  1  0.44  0.72  0.33  1.0
  Ni  Ni13  1  0.44  0.72  0.99  1.0
  Ni  Ni14  1  0.65  0.0  0.0  1.0
  Ni  Ni15  1  0.65  0.0  0.16  1.0
  Ni  Ni16  1  0.65  0.46  0.64  1.0
  Ni  Ni17  1  0.65  0.46  0.68  1.0
  Ni  Ni18  1  0.65  0.54  0.64  1.0
  Ni  Ni19  1  0.65  0.54  0.68  1.0
  Ni  Ni20  1  0.87  0.28  0.33  1.0
  Ni  Ni21  1  0.87  0.28  0.99  1.0
  Ni  Ni22  1  0.87  0.72  0.33  1.0
  Ni  Ni23  1  0.87  0.72  0.99  1.0
  Ni  Ni24  1  0.88  0.31  0.42  1.0
  Ni  Ni25  1  0.88  0.31  0.9  1.0
  Ni  Ni26  1  0.88  0.69  0.42  1.0
  Ni  Ni27  1  0.88  0.69  0.9  1.0
  Ru  Ru28  1  0.65  0.0  0.58  1.0
  Ru  Ru29  1  0.65  0.0  0.74  1.0
  Ru  Ru30  1  0.65  0.33  0.16  1.0
  Ru  Ru31  1  0.65  0.67  0.16  1.0

Sc Sc Sc Sc Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ru Ru Ru Ru