# generated using pymatgen
data_Ti6PS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87687579
_cell_length_b   9.87687579
_cell_length_c   4.96349777
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6PS
_chemical_formula_sum   'Ti24 P4 S4'
_cell_volume   484.20248709
_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
  Ti  Ti0  1  0.97133414  0.86131169  0.28211542  1.0
  Ti  Ti1  1  0.36131169  0.52866586  0.78211542  1.0
  Ti  Ti2  1  0.63868831  0.47133414  0.78211542  1.0
  Ti  Ti3  1  0.02866586  0.13868831  0.28211542  1.0
  Ti  Ti4  1  0.52865834  0.64037051  0.21829722  1.0
  Ti  Ti5  1  0.14037051  0.97134166  0.71829722  1.0
  Ti  Ti6  1  0.85962949  0.02865834  0.71829722  1.0
  Ti  Ti7  1  0.47134166  0.35962949  0.21829722  1.0
  Ti  Ti8  1  0.81895073  0.28382882  0.01361464  1.0
  Ti  Ti9  1  0.78382882  0.68104927  0.51361464  1.0
  Ti  Ti10  1  0.21617118  0.31895073  0.51361464  1.0
  Ti  Ti11  1  0.18104927  0.71617118  0.01361464  1.0
  Ti  Ti12  1  0.68030129  0.21547829  0.48566010  1.0
  Ti  Ti13  1  0.71547829  0.81969871  0.98566010  1.0
  Ti  Ti14  1  0.28452171  0.18030129  0.98566010  1.0
  Ti  Ti15  1  0.31969871  0.78452171  0.48566010  1.0
  Ti  Ti16  1  0.91526453  0.39342750  0.54008627  1.0
  Ti  Ti17  1  0.89342750  0.58473547  0.04008627  1.0
  Ti  Ti18  1  0.10657250  0.41526453  0.04008627  1.0
  Ti  Ti19  1  0.08473547  0.60657250  0.54008627  1.0
  Ti  Ti20  1  0.58417088  0.10586750  0.96038254  1.0
  Ti  Ti21  1  0.60586750  0.91582912  0.46038254  1.0
  Ti  Ti22  1  0.39413250  0.08417088  0.46038254  1.0
  Ti  Ti23  1  0.41582912  0.89413250  0.96038254  1.0
  P  P24  1  0.04050612  0.20585454  0.78689937  1.0
  P  P25  1  0.70585454  0.45949388  0.28689937  1.0
  P  P26  1  0.29414546  0.54050612  0.28689937  1.0
  P  P27  1  0.95949388  0.79414546  0.78689937  1.0
  S  S28  1  0.45963740  0.29205254  0.71294544  1.0
  S  S29  1  0.79205254  0.04036260  0.21294544  1.0
  S  S30  1  0.20794746  0.95963740  0.21294544  1.0
  S  S31  1  0.54036260  0.70794746  0.71294544  1.0