data_ScTi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   6.98
_cell_angle_alpha   102.74
_cell_angle_beta   102.74
_cell_angle_gamma   31.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi5
_chemical_formula_sum   'Sc1 Ti5'
_cell_volume   108.59
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.71  0.0  0.94  1.0
  Ti  Ti2  1  0.65  0.0  0.3  1.0
  Ti  Ti3  1  0.62  0.0  0.12  1.0
  Ti  Ti4  1  0.47  0.0  0.48  1.0
  Ti  Ti5  1  0.28  0.0  0.4  1.0

data_ScTi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.57
_cell_length_c   6.98
_cell_angle_alpha   102.74
_cell_angle_beta   90.0
_cell_angle_gamma   105.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi5
_chemical_formula_sum   'Sc1 Ti5'
_cell_volume   108.59
_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
  Sc  Sc0  1  0.0  1.0  1.0  1.0
  Ti  Ti1  1  0.0  0.29  0.06  1.0
  Ti  Ti2  1  0.0  0.35  0.7  1.0
  Ti  Ti3  1  0.0  0.38  0.88  1.0
  Ti  Ti4  1  0.0  0.53  0.52  1.0
  Ti  Ti5  1  0.0  0.72  0.6  1.0

Sc Ti Ti Ti Ti Ti