data_KMnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   3.5
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnRu2
_chemical_formula_sum   'K1 Mn1 Ru2'
_cell_volume   71.87
_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
  Mn  Mn1  1  0.0  0.0  0.82  1.0
  Ru  Ru2  1  0.34  0.75  0.06  1.0
  Ru  Ru3  1  0.34  0.75  0.58  1.0

data_KMnRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   3.5
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnRu2
_chemical_formula_sum   'K1 Mn1 Ru2'
_cell_volume   71.87
_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
  Mn  Mn1  1  0.0  0.0  0.82  1.0
  Ru  Ru2  1  0.34  0.75  0.06  1.0
  Ru  Ru3  1  0.34  0.75  0.58  1.0

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