data_ThUS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   7.07
_cell_angle_alpha   31.84
_cell_angle_beta   31.84
_cell_angle_gamma   31.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThUS2
_chemical_formula_sum   'Th1 U1 S2'
_cell_volume   87.53
_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
  Th  Th0  1  0.0  0.0  0.0  1.0
  U  U1  1  0.0  0.0  0.06  1.0
  S  S2  1  0.0  0.0  0.18  1.0
  S  S3  1  0.0  0.0  0.95  1.0

data_ThUS2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.72
_cell_length_b   3.88
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   108.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ThUS2
_chemical_formula_sum   'Th2 U2 S4'
_cell_volume   175.07
_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
  Th  Th0  2  0.0  0.0  0.0  1.0
  U  U1  2  0.0  0.0  0.94  1.0
  S  S2  2  0.0  0.0  0.05  1.0
  S  S3  2  0.0  0.0  0.82  1.0

Th U S S
Th U S S 0 3 o o - 0 1 o o o 1 2 o o o 