data_KCrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.81
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   97.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrRu2
_chemical_formula_sum   'K1 Cr1 Ru2'
_cell_volume   80.48
_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  0.54  0.0  0.76  1.0
  Cr  Cr0  1  0.64  0.9  0.95  1.0
  Ru  Ru2  1  0.58  0.9  0.69  1.0
  Ru  Ru3  1  0.24  0.0  0.11  1.0

data_KCrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.81
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   97.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrRu2
_chemical_formula_sum   'K1 Cr1 Ru2'
_cell_volume   80.48
_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  0.54  0.0  0.76  1.0
  Cr  Cr1  1  0.64  0.9  0.95  1.0
  Ru  Ru2  1  0.24  0.0  0.11  1.0
  Ru  Ru3  1  0.58  0.9  0.69  1.0

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