data_KScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.79
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   93.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScRu2
_chemical_formula_sum   'K1 Sc1 Ru2'
_cell_volume   96.28
_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
  K  K0  1  0.11  0.0  0.77  1.0
  Sc  Sc3  1  0.79  0.9  0.32  1.0
  Ru  Ru1  1  0.96  0.9  0.85  1.0
  Ru  Ru2  1  0.43  0.0  0.81  1.0

data_KScRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.79
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   93.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScRu2
_chemical_formula_sum   'K1 Sc1 Ru2'
_cell_volume   96.28
_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
  K  K0  1  0.11  0.0  0.77  1.0
  Sc  Sc1  1  0.79  0.9  0.32  1.0
  Ru  Ru2  1  0.43  0.0  0.81  1.0
  Ru  Ru3  1  0.96  0.9  0.85  1.0

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