# generated using pymatgen
data_Ti2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.70824857
_cell_length_b   3.41190032
_cell_length_c   5.87482754
_cell_angle_alpha   90.00000000
_cell_angle_beta   117.30667536
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiS4
_chemical_formula_sum   'Ti4 Ni2 S8'
_cell_volume   226.34232321
_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  0.74309000  0.00000000  0.73650100  1
  Ti  Ti1  1  0.75691000  0.50000000  0.26349900  1
  Ti  Ti2  1  0.24309000  0.50000000  0.73650100  1
  Ti  Ti3  1  0.25691000  0.00000000  0.26349900  1
  Ni  Ni4  1  0.00000000  0.00000000  0.00000000  1
  Ni  Ni5  1  0.50000000  0.50000000  -0.00000000  1
  S  S6  1  0.88208500  0.00000000  0.55390200  1
  S  S7  1  0.61791500  0.50000000  0.44609800  1
  S  S8  1  0.62386900  0.00000000  0.96253300  1
  S  S9  1  0.87613100  0.50000000  0.03746700  1
  S  S10  1  0.38208500  0.50000000  0.55390200  1
  S  S11  1  0.11791500  0.00000000  0.44609800  1
  S  S12  1  0.12386900  0.50000000  0.96253300  1
  S  S13  1  0.37613100  0.00000000  0.03746700  1
