# generated using pymatgen
data_Ti12P3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90882348
_cell_length_b   9.90822449
_cell_length_c   4.96736544
_cell_angle_alpha   89.89126724
_cell_angle_beta   89.79122147
_cell_angle_gamma   90.00193178
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti12P3S
_chemical_formula_sum   'Ti24 P6 S2'
_cell_volume   487.68609735
_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
  Ti  Ti0  1  0.96985666  0.86166064  0.28300421  1.0
  Ti  Ti1  1  0.36074886  0.52677366  0.78134073  1.0
  Ti  Ti2  1  0.63890830  0.46944165  0.78283012  1.0
  Ti  Ti3  1  0.02709414  0.13975298  0.28096649  1.0
  Ti  Ti4  1  0.52948095  0.63967483  0.21874697  1.0
  Ti  Ti5  1  0.13982016  0.97212925  0.71905882  1.0
  Ti  Ti6  1  0.86006223  0.02952869  0.71742394  1.0
  Ti  Ti7  1  0.47211330  0.36002224  0.21794663  1.0
  Ti  Ti8  1  0.81882107  0.28408719  0.01198785  1.0
  Ti  Ti9  1  0.78434598  0.68022120  0.51376095  1.0
  Ti  Ti10  1  0.21644734  0.31806910  0.51053459  1.0
  Ti  Ti11  1  0.18103349  0.71626093  0.01233239  1.0
  Ti  Ti12  1  0.68079967  0.21567520  0.48539471  1.0
  Ti  Ti13  1  0.71573738  0.82031862  0.98705373  1.0
  Ti  Ti14  1  0.28442541  0.18177794  0.98741908  1.0
  Ti  Ti15  1  0.31931229  0.78417983  0.48942309  1.0
  Ti  Ti16  1  0.91590485  0.39316610  0.53710869  1.0
  Ti  Ti17  1  0.89299184  0.58394706  0.03683021  1.0
  Ti  Ti18  1  0.10652416  0.41608080  0.03834091  1.0
  Ti  Ti19  1  0.08381497  0.60662094  0.53890071  1.0
  Ti  Ti20  1  0.58434162  0.10696285  0.96164622  1.0
  Ti  Ti21  1  0.60692437  0.91616986  0.46414256  1.0
  Ti  Ti22  1  0.39420920  0.08380866  0.46081532  1.0
  Ti  Ti23  1  0.41683403  0.89423200  0.96269840  1.0
  P  P24  1  0.20644962  0.95947303  0.21360223  1.0
  P  P25  1  0.54103414  0.70625674  0.71386261  1.0
  P  P26  1  0.04097191  0.20671896  0.78682442  1.0
  P  P27  1  0.70652590  0.45926198  0.28721729  1.0
  P  P28  1  0.29386097  0.54097349  0.28713055  1.0
  P  P29  1  0.95929130  0.79411449  0.78742864  1.0
  S  S30  1  0.45959304  0.29174845  0.71207733  1.0
  S  S31  1  0.79171986  0.04089265  0.21215261  1.0