data_KMn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   4.07
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Ru
_chemical_formula_sum   'K1 Mn2 Ru1'
_cell_volume   76.99
_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  0.9  0.03  0.6  1.0
  Mn  Mn2  1  0.85  0.03  0.52  1.0
  Ru  Ru3  1  0.55  0.0  0.56  1.0

data_KMn2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.07
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Ru
_chemical_formula_sum   'K1 Mn2 Ru1'
_cell_volume   76.99
_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  0.85  0.03  0.52  1.0
  Mn  Mn2  1  0.9  0.03  0.6  1.0
  Ru  Ru3  1  0.55  0.0  0.56  1.0

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