data_KTiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   131.84
_cell_angle_beta   131.84
_cell_angle_gamma   70.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiRu2
_chemical_formula_sum   'K1 Ti1 Ru2'
_cell_volume   82.3
_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
  Ti  Ti3  1  0.0  0.17  0.18  1.0
  Ru  Ru1  1  0.17  0.0  0.18  1.0
  Ru  Ru2  1  0.0  0.0  0.35  1.0

data_KTiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.33
_cell_angle_alpha   114.08
_cell_angle_beta   114.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiRu2
_chemical_formula_sum   'K1 Ti1 Ru2'
_cell_volume   82.3
_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
  Ti  Ti1  1  0.0  0.18  0.0  1.0
  Ru  Ru2  1  0.18  0.0  0.0  1.0
  Ru  Ru3  1  0.35  0.35  0.35  1.0

K Ti Ru Ru
K Ti Ru Ru 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 