data_SrSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.26
_cell_length_b   11.26
_cell_length_c   11.26
_cell_angle_alpha   16.98
_cell_angle_beta   16.98
_cell_angle_gamma   16.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Ti
_chemical_formula_sum   'Sr1 Sc2 Ti1'
_cell_volume   106.19
_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
  Sr  Sr2  1  0.0  0.0  0.81  1.0
  Sc  Sc0  1  0.0  0.0  0.11  1.0
  Sc  Sc1  1  0.0  0.0  0.68  1.0
  Ti  Ti3  1  0.0  0.0  0.62  1.0

data_SrSc2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   3.32
_cell_length_c   11.26
_cell_angle_alpha   90.0
_cell_angle_beta   99.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrSc2Ti
_chemical_formula_sum   'Sr2 Sc4 Ti2'
_cell_volume   212.38
_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
  Sr  Sr0  2  -0.0  0.0  0.19  1.0
  Sc  Sc1  2  -0.0  0.0  0.32  1.0
  Sc  Sc2  2  -0.0  0.0  0.89  1.0
  Ti  Ti3  2  -0.0  0.0  0.38  1.0

Sr Sc Sc Ti