data_KFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.87
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeRu2
_chemical_formula_sum   'K1 Fe1 Ru2'
_cell_volume   65.94
_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  K1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.36  0.43  0.0  1.0
  Ru  Ru2  1  0.0  0.43  0.49  1.0
  Ru  Ru3  1  0.36  0.0  0.49  1.0

data_KFeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.87
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeRu2
_chemical_formula_sum   'K1 Fe1 Ru2'
_cell_volume   65.94
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.36  0.43  -0.0  1.0
  Ru  Ru2  1  0.0  0.43  0.49  1.0
  Ru  Ru3  1  0.36  0.0  0.49  1.0

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