data_BaLiSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   146.5
_cell_angle_beta   127.83
_cell_angle_gamma   63.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiSc2
_chemical_formula_sum   'Ba1 Li1 Sc2'
_cell_volume   117.66
_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  0.85  0.23  1.0
  Li  Li1  1  0.0  0.0  0.47  1.0
  Sc  Sc2  1  0.0  0.85  0.32  1.0
  Sc  Sc3  1  0.0  0.0  0.53  1.0

data_BaLiSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.7
_cell_length_c   6.49
_cell_angle_alpha   116.08
_cell_angle_beta   106.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiSc2
_chemical_formula_sum   'Ba1 Li1 Sc2'
_cell_volume   117.66
_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  0.77  0.62  0.62  1.0
  Li  Li1  1  0.53  0.53  0.53  1.0
  Sc  Sc2  1  0.47  0.47  0.47  1.0
  Sc  Sc3  1  0.68  0.53  0.53  1.0

Ba Li Sc Sc