data_BaLiSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.11
_cell_length_c   3.86
_cell_angle_alpha   74.45
_cell_angle_beta   74.04
_cell_angle_gamma   31.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiSc
_chemical_formula_sum   'Ba1 Li1 Sc1'
_cell_volume   98.01
_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  0.71  0.75  0.12  1.0
  Li  Li1  1  0.71  0.75  0.08  1.0
  Sc  Sc2  1  0.71  0.75  0.94  1.0

data_BaLiSc
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.86
_cell_length_b   13.14
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   BaLiSc
_chemical_formula_sum   'Ba2 Li2 Sc2'
_cell_volume   196.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.0  0.83  1.0
  Li  Li1  2  0.0  0.0  0.8  1.0
  Sc  Sc2  2  0.0  0.0  0.65  1.0

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