data_Sr4Ti5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   92.79
_cell_angle_beta   92.79
_cell_angle_gamma   154.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Ti5
_chemical_formula_sum   'Sr4 Ti5'
_cell_volume   259.61
_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  Sr0  1  0.0  0.17  0.0  1.0
  Sr  Sr1  1  0.0  0.58  0.0  1.0
  Sr  Sr2  1  0.58  0.0  0.0  1.0
  Sr  Sr3  1  0.17  0.0  0.0  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.85  0.15  0.88  1.0
  Ti  Ti6  1  0.15  0.85  0.88  1.0
  Ti  Ti7  1  0.73  0.73  0.0  1.0
  Ti  Ti8  1  0.15  0.15  0.88  1.0

data_Sr4Ti5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.76
_cell_length_b   16.62
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   102.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr4Ti5
_chemical_formula_sum   'Sr8 Ti10'
_cell_volume   519.21
_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  4  0.21  0.21  -0.0  1.0
  Sr  Sr1  4  0.41  0.41  -0.0  1.0
  Ti  Ti2  4  0.0  0.15  0.12  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0
  Ti  Ti4  2  0.27  0.0  -0.0  1.0
  Ti  Ti5  2  0.35  0.5  0.12  1.0

Sr Sr Sr Sr Ti Ti Ti Ti Ti
Sr Sr Sr Sr Ti Ti Ti Ti Ti 0 5 - o - 0 4 o o o 1 6 o o - 2 5 o o - 3 4 o o o 3 6 o - - 4 7 - - o 4 8 o o - 