data_BaSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   3.18
_cell_angle_alpha   101.22
_cell_angle_beta   101.22
_cell_angle_gamma   117.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ti
_chemical_formula_sum   'Ba1 Sc2 Ti1'
_cell_volume   111.19
_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  0.39  0.0  0.0  1.0
  Sc  Sc1  1  0.1  0.21  0.47  1.0
  Sc  Sc2  1  0.1  0.79  0.47  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_BaSc2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   6.31
_cell_length_c   6.52
_cell_angle_alpha   117.35
_cell_angle_beta   101.22
_cell_angle_gamma   95.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ti
_chemical_formula_sum   'Ba1 Sc2 Ti1'
_cell_volume   111.19
_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  0.39  1.0
  Sc  Sc1  1  0.26  0.79  0.89  1.0
  Sc  Sc2  1  0.69  0.21  0.31  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

Ba Sc Sc Ti