data_Th2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Ti
_chemical_formula_sum   'Th4 Ti2'
_cell_volume   187.43
_cell_formula_units_Z   2
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
  Th  Th0  1  0.91  0.91  0.0  1.0
  Th  Th1  1  0.29  0.29  0.0  1.0
  Th  Th2  1  0.02  0.19  0.44  1.0
  Th  Th3  1  0.19  0.02  0.44  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.1  0.1  0.44  1.0

data_Th2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.77
_cell_length_b   8.77
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Th2Ti
_chemical_formula_sum   'Th8 Ti4'
_cell_volume   374.86
_cell_formula_units_Z   4
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
  Th  Th0  4  0.1  0.09  0.44  1.0
  Th  Th1  2  0.29  0.0  0.0  1.0
  Th  Th2  2  0.41  0.5  0.0  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0
  Ti  Ti4  2  0.1  0.0  0.44  1.0

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