data_KAl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.03
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   91.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Ru
_chemical_formula_sum   'K1 Al2 Ru1'
_cell_volume   96.1
_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  K2  1  0.18  0.0  0.03  1.0
  Al  Al0  1  0.36  0.0  0.19  1.0
  Al  Al1  1  0.58  0.01  0.32  1.0
  Ru  Ru3  1  0.85  0.01  0.25  1.0

data_KAl2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.03
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   91.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Ru
_chemical_formula_sum   'K1 Al2 Ru1'
_cell_volume   96.1
_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  0.18  0.0  0.03  1.0
  Al  Al1  1  0.36  0.0  0.19  1.0
  Al  Al2  1  0.58  0.01  0.32  1.0
  Ru  Ru3  1  0.85  0.01  0.25  1.0

K Al Al Ru
K Al Al Ru 0 1 o o o 1 2 o o o 2 3 o o o 