# generated using pymatgen
data_Ti12PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.83702395
_cell_length_b   9.83705729
_cell_length_c   4.96592194
_cell_angle_alpha   89.89159075
_cell_angle_beta   89.75577950
_cell_angle_gamma   90.00168804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti12PS3
_chemical_formula_sum   'Ti24 P2 S6'
_cell_volume   480.53397070
_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  0.97045154  0.86117247  0.28059637  1.0
  Ti  Ti1  1  0.36114691  0.52759161  0.78100783  1.0
  Ti  Ti2  1  0.63965290  0.47071578  0.78383681  1.0
  Ti  Ti3  1  0.02744618  0.13974923  0.28425135  1.0
  Ti  Ti4  1  0.53083315  0.63920068  0.21752458  1.0
  Ti  Ti5  1  0.14028529  0.97399241  0.71809294  1.0
  Ti  Ti6  1  0.85979809  0.03075356  0.71717296  1.0
  Ti  Ti7  1  0.47416732  0.35873222  0.21791973  1.0
  Ti  Ti8  1  0.81880359  0.28418526  0.01841285  1.0
  Ti  Ti9  1  0.78377409  0.67978653  0.51570907  1.0
  Ti  Ti10  1  0.21536843  0.31784834  0.51663896  1.0
  Ti  Ti11  1  0.18083624  0.71585499  0.01401529  1.0
  Ti  Ti12  1  0.68081357  0.21524540  0.48431471  1.0
  Ti  Ti13  1  0.71512415  0.82040047  0.98188114  1.0
  Ti  Ti14  1  0.28416385  0.18147676  0.98548321  1.0
  Ti  Ti15  1  0.31948614  0.78422767  0.48307958  1.0
  Ti  Ti16  1  0.91412017  0.39339286  0.54428696  1.0
  Ti  Ti17  1  0.89305618  0.58537798  0.04010541  1.0
  Ti  Ti18  1  0.10533001  0.41451546  0.04506525  1.0
  Ti  Ti19  1  0.08494306  0.60557136  0.54130545  1.0
  Ti  Ti20  1  0.58477594  0.10583809  0.95789979  1.0
  Ti  Ti21  1  0.60594652  0.91482176  0.45833630  1.0
  Ti  Ti22  1  0.39451275  0.08481026  0.45696755  1.0
  Ti  Ti23  1  0.41472318  0.89449819  0.95716493  1.0
  P  P24  1  0.29486357  0.53915408  0.28622743  1.0
  P  P25  1  0.96013761  0.79465421  0.78576083  1.0
  S  S26  1  0.46013387  0.29221119  0.71180485  1.0
  S  S27  1  0.79215260  0.03947009  0.21200654  1.0
  S  S28  1  0.20710473  0.96013444  0.21196139  1.0
  S  S29  1  0.53934276  0.70724262  0.71230141  1.0
  S  S30  1  0.03919690  0.20723286  0.78959325  1.0
  S  S31  1  0.70750672  0.46014219  0.28927330  1.0