data_Sc5Ti4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   95.41
_cell_angle_beta   95.41
_cell_angle_gamma   144.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Ti4
_chemical_formula_sum   'Sc5 Ti4'
_cell_volume   189.45
_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
  Sc  Sc1  1  0.09  0.09  0.0  1.0
  Sc  Sc2  1  0.39  0.61  0.14  1.0
  Sc  Sc3  1  0.61  0.39  0.14  1.0
  Sc  Sc4  1  0.61  0.61  0.14  1.0
  Ti  Ti5  1  0.0  0.31  0.0  1.0
  Ti  Ti6  1  0.0  0.09  0.0  1.0
  Ti  Ti7  1  0.31  0.0  0.0  1.0
  Ti  Ti8  1  0.09  0.0  0.0  1.0

data_Sc5Ti4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   13.29
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc5Ti4
_chemical_formula_sum   'Sc10 Ti8'
_cell_volume   378.89
_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
  Sc  Sc0  4  0.14  0.39  0.14  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Sc  Sc2  2  0.03  0.5  0.14  1.0
  Sc  Sc3  2  0.41  0.5  0.0  1.0
  Ti  Ti4  4  0.35  0.35  0.0  1.0
  Ti  Ti5  4  0.46  0.46  0.0  1.0

Sc Sc Sc Sc Sc Ti Ti Ti Ti
Sc Sc Sc Sc Sc Ti Ti Ti Ti 0 1 o o o 0 6 o o o 0 8 o o o 1 6 o o o 1 8 o o o 2 5 o o o 2 4 o o o 3 4 o o o 3 7 o o o 5 6 o o o 7 8 o o o 