# generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87081042
_cell_length_b   5.87081042
_cell_length_c   17.03648329
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3NiS6
_chemical_formula_sum   'Ti9 Ni3 S18'
_cell_volume   508.51842836
_cell_formula_units_Z   3
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  0.00000000  0.00000000  0.32945900  1
  Ti  Ti1  1  0.66666700  0.33333300  0.00387500  1
  Ti  Ti2  1  0.00000000  0.00000000  0.00000000  1
  Ti  Ti3  1  0.66666700  0.33333300  0.66279200  1
  Ti  Ti4  1  0.33333300  0.66666700  0.33720800  1
  Ti  Ti5  1  0.66666700  0.33333300  0.33333300  1
  Ti  Ti6  1  0.33333300  0.66666700  0.99612500  1
  Ti  Ti7  1  0.00000000  0.00000000  0.67054100  1
  Ti  Ti8  1  0.33333300  0.66666700  0.66666700  1
  Ni  Ni9  1  0.33333300  0.66666700  0.16666700  1
  Ni  Ni10  1  0.00000000  0.00000000  0.50000000  1
  Ni  Ni11  1  0.66666700  0.33333300  0.83333300  1
  S  S12  1  0.66182500  0.99776700  0.24805000  1
  S  S13  1  0.00223300  0.66405800  0.24805000  1
  S  S14  1  0.33594200  0.33817500  0.24805000  1
  S  S15  1  0.00484200  0.33556600  0.08528300  1
  S  S16  1  0.33072500  0.99515800  0.08528300  1
  S  S17  1  0.66443400  0.66927500  0.08528300  1
  S  S18  1  0.32849200  0.33110000  0.58138300  1
  S  S19  1  0.66890000  0.99739100  0.58138300  1
  S  S20  1  0.00260900  0.67150800  0.58138300  1
  S  S21  1  0.67150800  0.66890000  0.41861700  1
  S  S22  1  0.99739100  0.32849200  0.41861700  1
  S  S23  1  0.33110000  0.00260900  0.41861700  1
  S  S24  1  0.99515800  0.66443400  0.91471700  1
  S  S25  1  0.33556600  0.33072500  0.91471700  1
  S  S26  1  0.66927500  0.00484200  0.91471700  1
  S  S27  1  0.33817500  0.00223300  0.75195000  1
  S  S28  1  0.66405800  0.66182500  0.75195000  1
  S  S29  1  0.99776700  0.33594200  0.75195000  1
