# generated using pymatgen
data_Ti2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.22031921
_cell_length_b   12.22010482
_cell_length_c   12.22021401
_cell_angle_alpha   33.32841317
_cell_angle_beta   33.32511576
_cell_angle_gamma   33.32684172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuS4
_chemical_formula_sum   'Ti8 Cu4 S16'
_cell_volume   490.47158946
_cell_formula_units_Z   4
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  0.91710533  0.41921233  0.91716187  1.0
  Ti  Ti1  1  0.08291039  0.08278766  0.58087764  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.91708961  0.91721234  0.41912236  1.0
  Ti  Ti4  1  0.58094947  0.08280470  0.08286430  1.0
  Ti  Ti5  1  0.08289467  0.58078767  0.08283813  1.0
  Ti  Ti6  1  0.41905053  0.91719530  0.91713570  1.0
  Ti  Ti7  1  0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu8  1  0.18761116  0.18758862  0.18761837  1.0
  Cu  Cu9  1  0.35378316  0.35382278  0.35380534  1.0
  Cu  Cu10  1  0.64621684  0.64617722  0.64619466  1.0
  Cu  Cu11  1  0.81238884  0.81241138  0.81238163  1.0
  S  S12  1  0.38366655  0.38362215  0.86393327  1.0
  S  S13  1  0.20154151  0.20151454  0.72361165  1.0
  S  S14  1  0.79845849  0.79848546  0.27638835  1.0
  S  S15  1  0.87655385  0.87657721  0.87656168  1.0
  S  S16  1  0.13608384  0.61635497  0.61632671  1.0
  S  S17  1  0.61634911  0.13606804  0.61636923  1.0
  S  S18  1  0.79848265  0.27637592  0.79849573  1.0
  S  S19  1  0.27640264  0.79845811  0.79845364  1.0
  S  S20  1  0.38365089  0.86393196  0.38363077  1.0
  S  S21  1  0.72359736  0.20154189  0.20154636  1.0
  S  S22  1  0.20151735  0.72362408  0.20150427  1.0
  S  S23  1  0.61633345  0.61637785  0.13606673  1.0
  S  S24  1  0.28856486  0.28868649  0.28862844  1.0
  S  S25  1  0.71143514  0.71131351  0.71137156  1.0
  S  S26  1  0.86391616  0.38364503  0.38367329  1.0
  S  S27  1  0.12344615  0.12342279  0.12343832  1.0