data_KBa2La
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   5.76
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2La
_chemical_formula_sum   'K1 Ba2 La1'
_cell_volume   222.0
_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  0.08  0.88  0.68  1.0
  Ba  Ba1  1  0.08  0.88  0.57  1.0
  La  La3  1  0.0  0.0  0.63  1.0

data_KBa2La
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   5.76
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2La
_chemical_formula_sum   'K1 Ba2 La1'
_cell_volume   222.0
_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  0.08  0.88  0.57  1.0
  Ba  Ba2  1  0.08  0.88  0.68  1.0
  La  La3  1  0.0  0.0  0.63  1.0

K Ba Ba La
K Ba Ba La 0 1 o - - 0 3 o o - 1 3 o + o 1 2 o o o 2 3 o + o 