data_KTi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   149.47
_cell_angle_beta   122.18
_cell_angle_gamma   66.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Ru
_chemical_formula_sum   'K1 Ti2 Ru1'
_cell_volume   87.53
_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  Ti2  1  0.0  0.85  0.89  1.0
  Ti  Ti3  1  0.55  0.0  0.04  1.0
  Ru  Ru1  1  0.0  0.0  0.93  1.0

data_KTi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.71
_cell_length_c   5.91
_cell_angle_alpha   118.91
_cell_angle_beta   105.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Ru
_chemical_formula_sum   'K1 Ti2 Ru1'
_cell_volume   87.53
_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  0.11  0.96  0.96  1.0
  Ti  Ti2  1  0.52  0.96  0.52  1.0
  Ru  Ru3  1  0.07  0.07  0.07  1.0

K Ti Ti Ru