data_BaLi2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   5.42
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   101.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Sc
_chemical_formula_sum   'Ba1 Li2 Sc1'
_cell_volume   120.96
_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  0.88  0.71  0.91  1.0
  Li  Li1  1  0.02  0.0  0.08  1.0
  Li  Li2  1  0.77  0.71  0.72  1.0
  Sc  Sc3  1  0.25  0.0  0.76  1.0

data_BaLi2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.42
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   101.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Sc
_chemical_formula_sum   'Ba1 Li2 Sc1'
_cell_volume   120.96
_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  0.88  0.71  0.91  1.0
  Li  Li1  1  0.02  0.0  0.08  1.0
  Li  Li2  1  0.77  0.71  0.72  1.0
  Sc  Sc3  1  0.25  0.0  0.76  1.0

Ba Li Li Sc
Ba Li Li Sc 0 2 o o o 0 1 + + + 0 3 + + o 0 3 o + o 1 3 o o - 2 3 + + o 2 3 o + o 