data_KBa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.86
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Ru
_chemical_formula_sum   'K1 Ba2 Ru1'
_cell_volume   172.2
_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  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.98  0.93  0.56  1.0
  Ba  Ba1  1  0.88  0.93  0.92  1.0
  Ru  Ru3  1  0.98  0.0  0.74  1.0

data_KBa2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.89
_cell_length_c   11.49
_cell_angle_alpha   90.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Ru
_chemical_formula_sum   'K1 Ba2 Ru1'
_cell_volume   172.2
_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
  Ba  Ba1  1  0.07  0.02  0.44  1.0
  Ba  Ba2  1  0.07  0.12  0.08  1.0
  Ru  Ru3  1  0.0  0.02  0.26  1.0

K Ba Ba Ru