# generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86780084
_cell_length_b   5.86780084
_cell_length_c   11.35800766
_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   'Ti6 Ni2 S12'
_cell_volume   338.67529585
_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  0.66666700  0.33333300  0.49430300  1
  Ti  Ti1  1  0.66666700  0.33333300  0.00569700  1
  Ti  Ti2  1  0.33333300  0.66666700  0.50569700  1
  Ti  Ti3  1  0.33333300  0.66666700  0.99430300  1
  Ti  Ti4  1  0.00000000  0.00000000  0.50000000  1
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1
  Ni  Ni6  1  0.66666700  0.33333300  0.75000000  1
  Ni  Ni7  1  0.33333300  0.66666700  0.25000000  1
  S  S8  1  0.66909800  0.66452100  0.87198700  1
  S  S9  1  0.33547900  0.00457700  0.87198700  1
  S  S10  1  0.99542300  0.33090200  0.87198700  1
  S  S11  1  0.33547900  0.33090200  0.62801300  1
  S  S12  1  0.99542300  0.66452100  0.62801300  1
  S  S13  1  0.66909800  0.00457700  0.62801300  1
  S  S14  1  0.33090200  0.33547900  0.12801300  1
  S  S15  1  0.66452100  0.99542300  0.12801300  1
  S  S16  1  0.33090200  0.99542300  0.37198700  1
  S  S17  1  0.00457700  0.33547900  0.37198700  1
  S  S18  1  0.66452100  0.66909800  0.37198700  1
  S  S19  1  0.00457700  0.66909800  0.12801300  1
