# generated using pymatgen
data_Ti2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41065457
_cell_length_b   5.89862019
_cell_length_c   6.60026394
_cell_angle_alpha   116.42962826
_cell_angle_beta   104.97351930
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiS4
_chemical_formula_sum   'Ti2 Ni1 S4'
_cell_volume   113.84969507
_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  0.25703087  0.26366107  0.51406173  1.0
  Ti  Ti1  1  0.74297052  0.73633854  0.48594104  1.0
  Ni  Ni2  1  -0.00000064  0.00000335  -0.00000128  1.0
  S  S3  1  0.12006607  0.44770747  0.24013414  1.0
  S  S4  1  0.87993128  0.55227107  0.75985957  1.0
  S  S5  1  0.37589223  0.03814071  0.75178346  1.0
  S  S6  1  0.62410967  0.96187679  0.24822034  1.0