data_KBaLa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   125.11
_cell_angle_beta   125.11
_cell_angle_gamma   81.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaLa2
_chemical_formula_sum   'K1 Ba1 La2'
_cell_volume   191.71
_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  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.0  0.08  0.53  1.0
  La  La2  1  0.08  0.0  0.53  1.0
  La  La3  1  0.0  0.0  0.06  1.0

data_KBaLa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.68
_cell_angle_alpha   117.45
_cell_angle_beta   117.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaLa2
_chemical_formula_sum   'K1 Ba1 La2'
_cell_volume   191.71
_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  0.55  0.08  0.55  1.0
  La  La2  1  0.47  0.0  0.55  1.0
  La  La3  1  0.94  0.0  0.94  1.0

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