data_TaPS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.28
_cell_length_b   13.28
_cell_length_c   13.28
_cell_angle_alpha   105.14
_cell_angle_beta   105.14
_cell_angle_gamma   118.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPS6
_chemical_formula_sum   'Ta8 P8 S48'
_cell_volume   1768.52
_cell_formula_units_Z   8
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  Ta0  1  0.22  0.22  0.18  1.0
  Ta  Ta1  1  0.85  0.22  0.79  1.0
  Ta  Ta2  1  0.22  0.85  0.0  1.0
  Ta  Ta3  1  0.85  0.85  0.39  1.0
  Ta  Ta4  1  0.78  0.85  0.79  1.0
  Ta  Ta5  1  0.22  0.78  0.39  1.0
  Ta  Ta6  1  0.78  0.22  0.39  1.0
  Ta  Ta7  1  0.29  0.22  0.0  1.0
  P  P8  1  0.95  0.04  0.09  1.0
  P  P9  1  0.88  0.04  0.09  1.0
  P  P10  1  0.04  0.88  0.7  1.0
  P  P11  1  0.11  0.12  0.7  1.0
  P  P12  1  0.19  0.04  0.3  1.0
  P  P13  1  0.19  0.96  0.09  1.0
  P  P14  1  0.04  0.12  0.48  1.0
  P  P15  1  0.04  0.95  0.7  1.0
  S  S16  1  0.26  0.77  0.16  1.0
  S  S17  1  0.05  0.52  0.21  1.0
  S  S18  1  0.55  0.05  0.82  1.0
  S  S19  1  0.52  0.02  0.03  1.0
  S  S20  1  0.02  0.55  0.42  1.0
  S  S21  1  0.55  0.02  0.36  1.0
  S  S22  1  0.02  0.52  0.76  1.0
  S  S23  1  0.05  0.55  0.97  1.0
  S  S24  1  0.33  0.77  0.02  1.0
  S  S25  1  0.3  0.33  0.62  1.0
  S  S26  1  0.7  0.81  0.62  1.0
  S  S27  1  0.74  0.3  0.8  1.0
  S  S28  1  0.3  0.74  0.56  1.0
  S  S29  1  0.81  0.7  0.16  1.0
  S  S30  1  0.33  0.3  0.16  1.0
  S  S31  1  0.77  0.33  0.77  1.0
  S  S32  1  0.74  0.37  0.16  1.0
  S  S33  1  0.7  0.74  0.77  1.0
  S  S34  1  0.37  0.33  0.98  1.0
  S  S35  1  0.52  0.05  0.15  1.0
  S  S36  1  0.77  0.26  0.62  1.0
  S  S37  1  0.33  0.37  0.23  1.0
  S  S38  1  0.74  0.7  0.02  1.0
  S  S39  1  0.37  0.74  0.62  1.0
  S  S40  1  0.77  0.32  0.49  1.0
  S  S41  1  0.68  0.7  0.89  1.0
  S  S42  1  0.39  0.37  0.1  1.0
  S  S43  1  0.3  0.75  0.28  1.0
  S  S44  1  0.68  0.37  0.3  1.0
  S  S45  1  0.44  0.32  0.9  1.0
  S  S46  1  0.63  0.75  0.69  1.0
  S  S47  1  0.39  0.7  0.51  1.0
  S  S48  1  0.37  0.75  0.9  1.0
  S  S49  1  0.32  0.37  0.51  1.0
  S  S50  1  0.75  0.7  0.3  1.0
  S  S51  1  0.7  0.32  0.69  1.0
  S  S52  1  0.32  0.7  0.1  1.0
  S  S53  1  0.7  0.75  0.49  1.0
  S  S54  1  0.37  0.32  0.28  1.0
  S  S55  1  0.75  0.37  0.89  1.0
  S  S56  1  0.48  0.02  0.82  1.0
  S  S57  1  0.52  0.95  0.36  1.0
  S  S58  1  0.55  0.12  0.58  1.0
  S  S59  1  0.12  0.52  0.97  1.0
  S  S60  1  0.59  0.05  0.03  1.0
  S  S61  1  0.12  0.55  0.64  1.0
  S  S62  1  0.95  0.52  0.42  1.0
  S  S63  1  0.95  0.55  0.76  1.0

data_TaPS6
_symmetry_space_group_name_H-M   P1
_cell_length_a   13.28
_cell_length_b   13.28
_cell_length_c   13.28
_cell_angle_alpha   105.14
_cell_angle_beta   105.14
_cell_angle_gamma   118.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPS6
_chemical_formula_sum   'Ta8 P8 S48'
_cell_volume   1768.52
_cell_formula_units_Z   8
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  Ta0  1  0.22  0.22  0.18  1.0
  Ta  Ta1  1  0.22  0.78  0.39  1.0
  Ta  Ta2  1  0.22  0.85  -0.0  1.0
  Ta  Ta3  1  0.29  0.22  -0.0  1.0
  Ta  Ta4  1  0.78  0.22  0.39  1.0
  Ta  Ta5  1  0.78  0.85  0.79  1.0
  Ta  Ta6  1  0.85  0.22  0.79  1.0
  Ta  Ta7  1  0.85  0.85  0.39  1.0
  P  P8  1  0.04  0.12  0.48  1.0
  P  P9  1  0.04  0.88  0.7  1.0
  P  P10  1  0.04  0.95  0.7  1.0
  P  P11  1  0.11  0.12  0.7  1.0
  P  P12  1  0.19  0.04  0.3  1.0
  P  P13  1  0.19  0.96  0.09  1.0
  P  P14  1  0.88  0.04  0.09  1.0
  P  P15  1  0.95  0.04  0.09  1.0
  S  S16  1  0.02  0.52  0.76  1.0
  S  S17  1  0.02  0.55  0.42  1.0
  S  S18  1  0.05  0.52  0.21  1.0
  S  S19  1  0.05  0.55  0.97  1.0
  S  S20  1  0.12  0.52  0.97  1.0
  S  S21  1  0.12  0.55  0.64  1.0
  S  S22  1  0.26  0.77  0.16  1.0
  S  S23  1  0.3  0.75  0.28  1.0
  S  S24  1  0.3  0.33  0.62  1.0
  S  S25  1  0.3  0.74  0.56  1.0
  S  S26  1  0.32  0.37  0.51  1.0
  S  S27  1  0.32  0.7  0.1  1.0
  S  S28  1  0.33  0.3  0.16  1.0
  S  S29  1  0.33  0.37  0.23  1.0
  S  S30  1  0.33  0.77  0.02  1.0
  S  S31  1  0.37  0.32  0.28  1.0
  S  S32  1  0.37  0.75  0.9  1.0
  S  S33  1  0.37  0.33  0.98  1.0
  S  S34  1  0.37  0.74  0.62  1.0
  S  S35  1  0.39  0.37  0.1  1.0
  S  S36  1  0.39  0.7  0.51  1.0
  S  S37  1  0.44  0.32  0.9  1.0
  S  S38  1  0.48  0.02  0.82  1.0
  S  S39  1  0.52  0.02  0.03  1.0
  S  S40  1  0.52  0.05  0.15  1.0
  S  S41  1  0.52  0.95  0.36  1.0
  S  S42  1  0.55  0.02  0.36  1.0
  S  S43  1  0.55  0.05  0.82  1.0
  S  S44  1  0.55  0.12  0.58  1.0
  S  S45  1  0.59  0.05  0.03  1.0
  S  S46  1  0.63  0.75  0.69  1.0
  S  S47  1  0.68  0.37  0.3  1.0
  S  S48  1  0.68  0.7  0.89  1.0
  S  S49  1  0.7  0.74  0.77  1.0
  S  S50  1  0.7  0.81  0.62  1.0
  S  S51  1  0.7  0.32  0.69  1.0
  S  S52  1  0.7  0.75  0.49  1.0
  S  S53  1  0.74  0.3  0.8  1.0
  S  S54  1  0.74  0.37  0.16  1.0
  S  S55  1  0.74  0.7  0.02  1.0
  S  S56  1  0.75  0.37  0.89  1.0
  S  S57  1  0.75  0.7  0.3  1.0
  S  S58  1  0.77  0.26  0.62  1.0
  S  S59  1  0.77  0.33  0.77  1.0
  S  S60  1  0.77  0.32  0.49  1.0
  S  S61  1  0.81  0.7  0.16  1.0
  S  S62  1  0.95  0.52  0.42  1.0
  S  S63  1  0.95  0.55  0.76  1.0

Ta Ta Ta Ta Ta Ta Ta Ta P P P P P P P P S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S