data_KCaLa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   4.95
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaLa2
_chemical_formula_sum   'K1 Ca1 La2'
_cell_volume   178.86
_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  0.27  1.0
  Ca  Ca0  1  0.89  0.48  0.29  1.0
  La  La2  1  0.89  0.48  0.63  1.0
  La  La3  1  0.0  0.0  0.12  1.0

data_KCaLa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.95
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaLa2
_chemical_formula_sum   'K1 Ca1 La2'
_cell_volume   178.86
_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  0.27  1.0
  Ca  Ca1  1  0.89  0.48  0.29  1.0
  La  La2  1  0.0  0.0  0.12  1.0
  La  La3  1  0.89  0.48  0.63  1.0

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