data_BaCaLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   3.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaLa
_chemical_formula_sum   'Ba1 Ca1 La1'
_cell_volume   133.84
_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  1.0  0.67  0.03  1.0
  Ca  Ca1  1  0.0  0.0  0.25  1.0
  La  La2  1  0.17  0.83  0.56  1.0

data_BaCaLa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaLa
_chemical_formula_sum   'Ba1 Ca1 La1'
_cell_volume   133.84
_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  0.03  1.0  0.67  1.0
  Ca  Ca1  1  0.25  0.0  0.0  1.0
  La  La2  1  0.56  0.17  0.83  1.0

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