data_BaCaLa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   13.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaLa2
_chemical_formula_sum   'Ba1 Ca1 La2'
_cell_volume   172.52
_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  0.0  0.0  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  La  La2  1  0.1  0.0  0.14  1.0
  La  La3  1  0.1  0.0  0.01  1.0

data_BaCaLa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   13.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaLa2
_chemical_formula_sum   'Ba1 Ca1 La2'
_cell_volume   172.52
_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  0.0  0.0  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  La  La2  1  0.1  0.0  0.01  1.0
  La  La3  1  0.1  0.0  0.14  1.0

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