data_BaLi2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12
_cell_length_b   11.12
_cell_length_c   11.12
_cell_angle_alpha   18.3
_cell_angle_beta   18.3
_cell_angle_gamma   18.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Sc
_chemical_formula_sum   'Ba1 Li2 Sc1'
_cell_volume   118.42
_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  0.4  1.0
  Li  Li1  1  0.0  0.0  0.31  1.0
  Li  Li2  1  0.0  0.0  0.49  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_BaLi2Sc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   3.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLi2Sc
_chemical_formula_sum   'Ba2 Li4 Sc2'
_cell_volume   236.84
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.6  1.0
  Li  Li1  2  0.0  0.0  0.51  1.0
  Li  Li2  2  0.0  0.0  0.69  1.0
  Sc  Sc3  2  0.0  0.0  0.0  1.0

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