data_La2ThS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.17
_cell_length_b   8.37
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ThS5
_chemical_formula_sum   'La8 Th4 S20'
_cell_volume   777.81
_cell_formula_units_Z   4
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
  La  La0  1  0.24  0.19  0.98  1.0
  La  La1  1  0.16  0.36  0.48  1.0
  La  La2  1  0.93  0.01  0.66  1.0
  La  La3  1  0.01  0.18  0.16  1.0
  La  La4  1  0.93  0.18  0.66  1.0
  La  La5  1  0.01  0.01  0.16  1.0
  La  La6  1  0.24  0.36  0.98  1.0
  La  La7  1  0.16  0.19  0.48  1.0
  Th  Th8  1  0.19  0.28  0.56  1.0
  Th  Th9  1  0.11  0.28  0.26  1.0
  Th  Th10  1  0.97  0.09  0.08  1.0
  Th  Th11  1  0.06  0.09  0.39  1.0
  S  S12  1  0.89  0.02  0.41  1.0
  S  S13  1  0.98  0.53  0.06  1.0
  S  S14  1  0.27  0.84  0.23  1.0
  S  S15  1  0.19  0.35  0.59  1.0
  S  S16  1  0.27  0.35  0.23  1.0
  S  S17  1  0.19  0.84  0.59  1.0
  S  S18  1  0.89  0.53  0.41  1.0
  S  S19  1  0.98  0.02  0.06  1.0
  S  S20  1  0.37  0.28  0.36  1.0
  S  S21  1  0.28  0.28  0.1  1.0
  S  S22  1  0.8  0.09  0.28  1.0
  S  S23  1  0.88  0.09  0.54  1.0
  S  S24  1  0.11  0.28  0.48  1.0
  S  S25  1  0.03  0.28  0.34  1.0
  S  S26  1  0.06  0.09  0.16  1.0
  S  S27  1  0.14  0.09  0.3  1.0
  S  S28  1  0.46  0.28  0.51  1.0
  S  S29  1  0.54  0.28  0.31  1.0
  S  S30  1  0.71  0.09  0.14  1.0
  S  S31  1  0.62  0.09  0.33  1.0

data_La2ThS5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.64
_cell_length_b   8.37
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La2ThS5
_chemical_formula_sum   'La8 Th4 S20'
_cell_volume   777.81
_cell_formula_units_Z   4
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
  La  La0  2  0.16  0.51  0.66  1.0
  La  La1  2  0.16  0.68  0.66  1.0
  La  La2  2  0.34  0.32  0.43  1.0
  La  La3  2  0.34  0.49  0.43  1.0
  Th  Th4  2  0.26  0.41  0.39  1.0
  Th  Th5  2  0.44  0.59  0.53  1.0
  S  S6  2  0.23  0.34  0.39  1.0
  S  S7  2  0.23  0.85  0.39  1.0
  S  S8  2  0.28  0.59  0.7  1.0
  S  S9  2  0.31  0.41  0.12  1.0
  S  S10  2  0.34  0.41  0.47  1.0
  S  S11  2  0.41  0.15  0.69  1.0
  S  S12  2  0.41  0.66  0.69  1.0
  S  S13  2  0.46  0.41  0.22  1.0
  S  S14  2  0.48  0.41  0.56  1.0
  S  S15  2  0.49  0.59  0.96  1.0

La La La La La La La La Th Th Th Th S S S S S S S S S S S S S S S S S S S S