data_Ba2LiLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiLa
_chemical_formula_sum   'Ba2 Li1 La1'
_cell_volume   180.16
_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
  Ba  Ba0  1  0.22  0.44  0.08  1.0
  Ba  Ba1  1  0.22  0.56  0.08  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  La  La2  1  0.43  0.0  0.0  1.0

data_Ba2LiLa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   95.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiLa
_chemical_formula_sum   'Ba2 Li1 La1'
_cell_volume   180.16
_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
  Ba  Ba0  1  0.08  0.22  0.44  1.0
  Ba  Ba1  1  0.08  0.22  0.56  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  La  La3  1  0.0  0.43  0.0  1.0

Ba Ba Li La
Ba Ba Li La 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o + o 1 3 o + o 2 3 o o o 