data_KBa2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Ti
_chemical_formula_sum   'K1 Ba2 Ti1'
_cell_volume   187.18
_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  0.19  0.4  0.05  1.0
  Ba  Ba1  1  0.19  0.6  0.05  1.0
  Ti  Ti3  1  0.39  0.0  0.0  1.0

data_KBa2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   99.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Ti
_chemical_formula_sum   'K1 Ba2 Ti1'
_cell_volume   187.18
_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  0.05  0.19  0.4  1.0
  Ba  Ba2  1  0.05  0.19  0.6  1.0
  Ti  Ti3  1  -0.0  0.39  0.0  1.0

K Ba Ba Ti