data_TaP4(SCl)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   10.28
_cell_length_c   13.0
_cell_angle_alpha   97.78
_cell_angle_beta   103.74
_cell_angle_gamma   106.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaP4(SCl)5
_chemical_formula_sum   'Ta2 P8 S10 Cl10'
_cell_volume   800.32
_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
  Ta  Ta28  1  0.34  0.17  0.89  1.0
  Ta  Ta29  1  0.27  0.95  0.43  1.0
  P  P10  1  0.01  0.03  0.14  1.0
  P  P11  1  0.47  0.83  0.82  1.0
  P  P12  1  0.78  0.67  0.06  1.0
  P  P13  1  0.67  0.51  0.1  1.0
  P  P14  1  0.93  0.61  0.23  1.0
  P  P15  1  0.82  0.45  0.27  1.0
  P  P16  1  0.13  0.29  0.51  1.0
  P  P17  1  0.6  0.09  0.19  1.0
  S  S18  1  0.9  0.25  0.34  1.0
  S  S19  1  0.6  0.96  0.1  1.0
  S  S20  1  0.14  0.23  0.86  1.0
  S  S21  1  0.36  0.32  0.04  1.0
  S  S22  1  0.18  0.99  0.46  1.0
  S  S23  1  0.42  0.13  0.87  1.0
  S  S24  1  0.25  0.79  0.29  1.0
  S  S25  1  0.47  0.89  0.46  1.0
  S  S26  1  1.0  0.16  0.22  1.0
  S  S27  1  0.7  0.87  0.99  1.0
  Cl  Cl0  1  0.14  0.5  0.09  1.0
  Cl  Cl1  1  0.44  0.37  0.9  1.0
  Cl  Cl2  1  0.7  0.41  0.78  1.0
  Cl  Cl3  1  0.38  0.1  0.29  1.0
  Cl  Cl4  1  0.42  0.04  0.08  1.0
  Cl  Cl5  1  0.18  0.08  0.24  1.0
  Cl  Cl6  1  0.22  0.02  0.03  1.0
  Cl  Cl7  1  0.9  0.71  0.54  1.0
  Cl  Cl8  1  0.16  0.75  0.43  1.0
  Cl  Cl9  1  0.46  0.61  0.23  1.0

data_TaP4(SCl)5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.59
_cell_length_b   10.28
_cell_length_c   13.0
_cell_angle_alpha   97.78
_cell_angle_beta   103.74
_cell_angle_gamma   106.37
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaP4(SCl)5
_chemical_formula_sum   'Ta2 P8 S10 Cl10'
_cell_volume   800.32
_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
  Ta  Ta0  2  0.04  0.11  0.73  1.0
  P  P1  2  0.17  0.77  0.66  1.0
  P  P2  2  0.3  0.03  0.02  1.0
  P  P3  2  0.37  0.45  0.94  1.0
  P  P4  2  0.48  0.61  0.9  1.0
  S  S5  2  0.06  0.27  0.87  1.0
  S  S6  2  0.12  0.07  0.7  1.0
  S  S7  2  0.17  0.83  0.3  1.0
  S  S8  2  0.3  0.9  0.94  1.0
  S  S9  2  0.4  0.81  0.83  1.0
  Cl  Cl10  2  0.08  0.04  0.13  1.0
  Cl  Cl11  2  0.12  0.98  0.92  1.0
  Cl  Cl12  2  0.14  0.31  0.73  1.0
  Cl  Cl13  2  0.16  0.56  0.07  1.0
  Cl  Cl14  2  0.4  0.35  0.62  1.0

Ta Ta P P P P P P P P S S S S S S S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Ta Ta P P P P P P P P S S S S S S S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 15 o o o 0 12 o o o 0 13 o o + 0 21 o o o 1 14 o o o 1 16 o o o 1 17 o o o 1 28 o o o 2 18 - o o 2 25 o o o 2 19 - - - 3 19 o o o 4 5 o o o 4 19 o o - 5 6 o o o 5 13 o o o 5 29 o o o 6 7 o o o 6 16 + o o 6 20 + o o 7 10 o o o 8 10 - o o 9 24 o o o 9 11 o - o 9 10 o o o 10 18 o o o 11 24 o + o 11 19 o o - 12 13 o o + 12 21 o o o 13 21 o o - 13 20 o o o 16 28 o o o 16 17 o o o 16 29 o o o 17 28 o o o 18 25 + o o 20 29 o o o 21 22 o o o 23 25 o o o 24 26 o o o 27 28 + o o 