data_KBaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   9.21
_cell_angle_alpha   101.53
_cell_angle_beta   101.53
_cell_angle_gamma   59.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaRu2
_chemical_formula_sum   'K1 Ba1 Ru2'
_cell_volume   133.65
_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  K1  1  0.28  0.0  0.56  1.0
  Ba  Ba0  1  0.48  0.0  0.53  1.0
  Ru  Ru2  1  0.04  0.0  0.99  1.0
  Ru  Ru3  1  0.87  0.0  0.37  1.0

data_KBaRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.16
_cell_length_c   9.21
_cell_angle_alpha   101.53
_cell_angle_beta   90.0
_cell_angle_gamma   119.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaRu2
_chemical_formula_sum   'K1 Ba1 Ru2'
_cell_volume   133.65
_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  0.72  0.44  1.0
  Ba  Ba1  1  0.0  0.52  0.47  1.0
  Ru  Ru2  1  0.0  0.13  0.63  1.0
  Ru  Ru3  1  0.0  0.96  0.01  1.0

K Ba Ru Ru