data_Ba2LiCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   6.33
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   100.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiCa
_chemical_formula_sum   'Ba2 Li1 Ca1'
_cell_volume   194.9
_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  0.79  0.16  0.19  1.0
  Ba  Ba1  1  0.79  0.0  0.08  1.0
  Li  Li3  1  0.35  0.0  0.62  1.0
  Ca  Ca2  1  0.94  0.16  0.68  1.0

data_Ba2LiCa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   6.33
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   100.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiCa
_chemical_formula_sum   'Ba2 Li1 Ca1'
_cell_volume   194.9
_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  0.79  0.16  0.19  1.0
  Ba  Ba1  1  0.79  0.0  0.08  1.0
  Li  Li2  1  0.35  0.0  0.62  1.0
  Ca  Ca3  1  0.94  0.16  0.68  1.0

Ba Ba Li Ca
Ba Ba Li Ca 0 1 o o o 2 3 - o o 