data_ScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   152.02
_cell_angle_beta   152.02
_cell_angle_gamma   39.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2
_chemical_formula_sum   'Sc2 Ru4'
_cell_volume   112.04
_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  Sc4  1  0.0  0.93  0.75  1.0
  Sc  Sc5  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.93  0.0  0.57  1.0
  Ru  Ru1  1  0.93  0.0  0.94  1.0
  Ru  Ru2  1  0.0  0.0  0.33  1.0
  Ru  Ru3  1  0.0  0.0  0.69  1.0

data_ScRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   7.99
_cell_angle_alpha   103.99
_cell_angle_beta   103.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2
_chemical_formula_sum   'Sc2 Ru4'
_cell_volume   112.04
_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  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.18  0.93  0.18  1.0
  Ru  Ru2  1  0.06  0.0  1.0  1.0
  Ru  Ru3  1  0.31  0.0  0.31  1.0
  Ru  Ru4  1  0.43  0.0  0.36  1.0
  Ru  Ru5  1  0.67  0.0  0.67  1.0

Sc Sc Ru Ru Ru Ru