data_KBaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   153.29
_cell_angle_beta   149.6
_cell_angle_gamma   40.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaCl2
_chemical_formula_sum   'K1 Ba1 Cl2'
_cell_volume   159.67
_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  0.0  0.0  0.6  1.0
  Ba  Ba0  1  0.0  0.33  0.75  1.0
  Cl  Cl1  1  0.0  0.0  0.61  1.0
  Cl  Cl2  1  0.05  0.0  0.36  1.0

data_KBaCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.66
_cell_length_c   8.89
_cell_angle_alpha   105.2
_cell_angle_beta   103.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaCl2
_chemical_formula_sum   'K1 Ba1 Cl2'
_cell_volume   159.67
_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  0.6  0.6  1.0
  Ba  Ba1  1  0.67  0.42  0.42  1.0
  Cl  Cl2  1  0.0  0.36  0.31  1.0
  Cl  Cl3  1  0.0  0.61  0.61  1.0

K Ba Cl Cl
K Ba Cl Cl 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 