data_ScTi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   7.93
_cell_length_c   7.93
_cell_angle_alpha   21.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi5
_chemical_formula_sum   'Sc1 Ti5'
_cell_volume   109.15
_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  0.01  1.0
  Ti  Ti1  1  0.35  0.0  0.13  1.0
  Ti  Ti2  1  0.0  0.0  0.46  1.0
  Ti  Ti3  1  0.35  0.0  0.83  1.0
  Ti  Ti4  1  0.0  0.0  0.13  1.0
  Ti  Ti5  1  0.35  0.0  0.8  1.0

data_ScTi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.69
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   100.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi5
_chemical_formula_sum   'Sc1 Ti5'
_cell_volume   109.15
_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  0.99  0.0  0.99  1.0
  Ti  Ti1  1  0.17  0.35  0.17  1.0
  Ti  Ti2  1  0.2  0.35  0.2  1.0
  Ti  Ti3  1  0.54  0.0  0.54  1.0
  Ti  Ti4  1  0.87  0.0  0.87  1.0
  Ti  Ti5  1  0.87  0.35  0.87  1.0

Sc Ti Ti Ti Ti Ti
Sc Ti Ti Ti Ti Ti 0 4 o o o 0 1 o o o 1 4 o o o 1 2 o o o 2 2 o + - 2 4 o o o 2 5 o o o 2 3 o o o 3 5 o o o 