# generated using pymatgen
data_Ca(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84856371
_cell_length_b   6.84855809
_cell_length_c   12.78715153
_cell_angle_alpha   89.99957380
_cell_angle_beta   90.00007884
_cell_angle_gamma   120.00008790
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TiS2)8
_chemical_formula_sum   'Ca1 Ti8 S16'
_cell_volume   519.40090577
_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
  Ca  Ca0  1  0.00000117  0.00000225  -0.00007973  1.0
  Ti  Ti1  1  0.50211785  0.49787871  0.72994470  1.0
  Ti  Ti2  1  0.49788105  0.50211882  0.27005782  1.0
  Ti  Ti3  1  0.50212194  0.00423966  0.72994576  1.0
  Ti  Ti4  1  0.49788386  0.99577102  0.27005864  1.0
  Ti  Ti5  1  0.99576323  0.49787770  0.72994624  1.0
  Ti  Ti6  1  0.00423497  0.50212200  0.27005742  1.0
  Ti  Ti7  1  0.00000139  -0.00000468  0.72505960  1.0
  Ti  Ti8  1  -0.00000211  0.00000551  0.27496795  1.0
  S  S9  1  0.83351829  0.66704113  0.15747904  1.0
  S  S10  1  0.83269047  0.66537817  0.61975332  1.0
  S  S11  1  0.83351452  0.16648576  0.15747803  1.0
  S  S12  1  0.83268796  0.16731363  0.61975398  1.0
  S  S13  1  0.33333267  0.66665946  0.15733035  1.0
  S  S14  1  0.33333391  0.66667105  0.62343282  1.0
  S  S15  1  0.33296501  0.16648234  0.15747790  1.0
  S  S16  1  0.33462512  0.16731467  0.61975270  1.0
  S  S17  1  0.66698493  0.83348763  0.84252816  1.0
  S  S18  1  0.66537936  0.83268625  0.38025312  1.0
  S  S19  1  0.66666621  0.33333103  0.84268162  1.0
  S  S20  1  0.66666698  0.33332788  0.37655766  1.0
  S  S21  1  0.16651031  0.83349201  0.84252905  1.0
  S  S22  1  0.16730493  0.83268416  0.38025164  1.0
  S  S23  1  0.16650881  0.33301365  0.84252874  1.0
  S  S24  1  0.16730819  0.33461921  0.38025349  1.0