data_KNiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   154.1
_cell_angle_beta   132.57
_cell_angle_gamma   54.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiRu2
_chemical_formula_sum   'K1 Ni1 Ru2'
_cell_volume   65.48
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.23  1.0
  Ru  Ru2  1  0.32  0.0  0.01  1.0
  Ru  Ru3  1  0.0  0.37  0.22  1.0

data_KNiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.74
_cell_length_c   5.89
_cell_angle_alpha   113.72
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiRu2
_chemical_formula_sum   'K1 Ni1 Ru2'
_cell_volume   65.48
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.77  0.77  0.77  1.0
  Ru  Ru2  1  0.31  0.99  0.31  1.0
  Ru  Ru3  1  0.78  0.15  0.15  1.0

K Ni Ru Ru
K Ni Ru Ru 0 3 o o o 0 1 o o o 0 2 o o o 2 3 o - - 2 3 o o o 