# generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89625429
_cell_length_b   5.89625021
_cell_length_c   11.38614681
_cell_angle_alpha   90.00017686
_cell_angle_beta   90.00013943
_cell_angle_gamma   119.99974923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3NiS6
_chemical_formula_sum   'Ti6 Ni2 S12'
_cell_volume   342.81563310
_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  0.66666784  0.33333434  0.49393017  1.0
  Ti  Ti1  1  0.66666643  0.33333297  0.00606779  1.0
  Ti  Ti2  1  0.33333268  0.66666635  0.50604825  1.0
  Ti  Ti3  1  0.33333410  0.66666769  0.99395313  1.0
  Ti  Ti4  1  0.00000024  0.00000035  0.49998497  1.0
  Ti  Ti5  1  0.00000032  0.00000034  0.00001592  1.0
  Ni  Ni6  1  0.66667005  0.33332999  0.75001869  1.0
  Ni  Ni7  1  0.33333070  0.66667060  0.24997686  1.0
  S  S8  1  0.66905151  0.66328227  0.87363429  1.0
  S  S9  1  0.33671656  0.00576769  0.87363456  1.0
  S  S10  1  0.99423170  0.33094877  0.87363437  1.0
  S  S11  1  0.33672870  0.33095915  0.62639352  1.0
  S  S12  1  0.99423245  0.66327353  0.62639320  1.0
  S  S13  1  0.66904153  0.00576934  0.62639336  1.0
  S  S14  1  0.33095617  0.33671317  0.12639262  1.0
  S  S15  1  0.66328915  0.99424516  0.12639238  1.0
  S  S16  1  0.33095756  0.99423878  0.37358146  1.0
  S  S17  1  0.00575490  0.33671383  0.37358156  1.0
  S  S18  1  0.66328078  0.66904291  0.37358132  1.0
  S  S19  1  0.00575664  0.66904476  0.12639257  1.0