# generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62884623
_cell_length_b   6.62884803
_cell_length_c   6.62884418
_cell_angle_alpha   52.81558627
_cell_angle_beta   52.81557945
_cell_angle_gamma   52.81558953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3NiS6
_chemical_formula_sum   'Ti3 Ni1 S6'
_cell_volume   171.26323083
_cell_formula_units_Z   1
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  0.67096185  0.67096285  0.67096185  1.0
  Ti  Ti1  1  0.32903815  0.32903715  0.32903815  1.0
  Ti  Ti2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0
  S  S4  1  0.09016763  0.74755068  0.41487364  1.0
  S  S5  1  0.74755068  0.41487364  0.09016763  1.0
  S  S6  1  0.41487364  0.09016763  0.74755068  1.0
  S  S7  1  0.90983237  0.25244932  0.58512636  1.0
  S  S8  1  0.58512636  0.90983237  0.25244932  1.0
  S  S9  1  0.25244932  0.58512636  0.90983237  1.0