data_KBa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   11.52
_cell_length_c   11.52
_cell_angle_alpha   22.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Cl
_chemical_formula_sum   'K1 Ba2 Cl1'
_cell_volume   219.91
_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  K3  1  0.19  0.0  0.2  1.0
  Ba  Ba0  1  0.0  0.0  0.82  1.0
  Ba  Ba1  1  0.19  0.0  0.21  1.0
  Cl  Cl2  1  0.0  0.0  0.32  1.0

data_KBa2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.44
_cell_length_c   11.52
_cell_angle_alpha   101.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Cl
_chemical_formula_sum   'K1 Ba2 Cl1'
_cell_volume   219.91
_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  0.81  0.2  0.2  1.0
  Ba  Ba1  1  0.0  0.82  0.82  1.0
  Ba  Ba2  1  0.81  0.21  0.21  1.0
  Cl  Cl3  1  0.0  0.32  0.32  1.0

K Ba Ba Cl