data_CaLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   129.79
_cell_angle_beta   129.79
_cell_angle_gamma   73.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa
_chemical_formula_sum   'Ca2 La2'
_cell_volume   156.77
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.0  0.75  0.59  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  La  La2  1  0.75  0.0  0.59  1.0
  La  La3  1  0.0  0.0  0.18  1.0

data_CaLa
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.48
_cell_angle_alpha   115.11
_cell_angle_beta   115.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa
_chemical_formula_sum   'Ca2 La2'
_cell_volume   156.77
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.16  0.75  0.16  1.0
  La  La2  1  0.41  0.0  0.16  1.0
  La  La3  1  0.82  0.0  0.82  1.0

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