data_Ba2LiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   5.32
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiNb
_chemical_formula_sum   'Ba2 Li1 Nb1'
_cell_volume   127.04
_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
  Ba  Ba1  1  0.69  0.66  0.1  1.0
  Li  Li2  1  0.0  0.0  0.67  1.0
  Nb  Nb3  1  0.69  0.66  0.3  1.0

data_Ba2LiNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.32
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiNb
_chemical_formula_sum   'Ba2 Li1 Nb1'
_cell_volume   127.04
_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
  Ba  Ba1  1  0.69  0.66  0.1  1.0
  Li  Li2  1  0.0  0.0  0.67  1.0
  Nb  Nb3  1  0.69  0.66  0.3  1.0

Ba Ba Li Nb
Ba Ba Li Nb 0 2 o o o 1 3 o o o 