data_Th3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3O
_chemical_formula_sum   'Th6 O2'
_cell_volume   216.42
_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  Th2  1  0.02  0.99  0.38  1.0
  Th  Th3  1  0.72  0.99  0.38  1.0
  Th  Th4  1  0.37  0.85  0.38  1.0
  Th  Th5  1  0.35  0.84  0.13  1.0
  Th  Th6  1  0.65  0.84  0.13  1.0
  Th  Th7  1  0.0  0.98  0.13  1.0
  O  O0  1  0.37  0.94  0.13  1.0
  O  O1  1  0.0  0.89  0.38  1.0

data_Th3O
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.51
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Th3O
_chemical_formula_sum   'Th6 O2'
_cell_volume   216.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.12  0.18  0.43  1.0
  Th  Th1  2  0.12  0.53  0.58  1.0
  Th  Th2  2  0.12  0.83  0.58  1.0
  O  O3  2  0.12  0.82  0.47  1.0

Th Th Th Th Th Th O O
Th Th Th Th Th Th O O 0 7 o o o 0 5 o o o 1 4 o o o 2 3 o o o 2 6 o o o 3 6 o o o 5 7 o o o 