data_BaScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   131.96
_cell_angle_beta   131.96
_cell_angle_gamma   70.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScTi2
_chemical_formula_sum   'Ba1 Sc1 Ti2'
_cell_volume   97.8
_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  0.62  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.3  0.0  0.31  1.0
  Ti  Ti3  1  0.0  0.3  0.31  1.0

data_BaScTi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   125.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScTi2
_chemical_formula_sum   'Ba2 Sc2 Ti4'
_cell_volume   195.6
_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  0.38  0.0  0.38  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Ti  Ti2  4  0.34  0.35  0.99  1.0

Ba Sc Ti Ti
Ba Sc Ti Ti 0 1 o o + 1 3 o o o 1 2 o o o 