# generated using pymatgen
data_Ca5(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10429736
_cell_length_b   7.10429736
_cell_length_c   13.32348522
_cell_angle_alpha   88.87339362
_cell_angle_beta   88.87339362
_cell_angle_gamma   60.43107102
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(TiS2)8
_chemical_formula_sum   'Ca5 Ti8 S16'
_cell_volume   584.72063537
_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  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca3  1  0.00000000  0.50000000  0.00000000  1.0
  Ca  Ca4  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti5  1  0.01627800  0.01627800  0.75078200  1.0
  Ti  Ti6  1  0.98372200  0.98372200  0.24921800  1.0
  Ti  Ti7  1  0.50701000  0.50701000  0.75431300  1.0
  Ti  Ti8  1  0.49299000  0.49299000  0.24568700  1.0
  Ti  Ti9  1  0.00324900  0.47542700  0.74481600  1.0
  Ti  Ti10  1  0.99675100  0.52457300  0.25518400  1.0
  Ti  Ti11  1  0.47542700  0.00324900  0.74481600  1.0
  Ti  Ti12  1  0.52457300  0.99675100  0.25518400  1.0
  S  S13  1  0.16717500  0.16717500  0.14350700  1.0
  S  S14  1  0.17019600  0.17019600  0.63321400  1.0
  S  S15  1  0.67087800  0.67087800  0.14491000  1.0
  S  S16  1  0.66828800  0.66828800  0.64529800  1.0
  S  S17  1  0.16680700  0.66712500  0.13735100  1.0
  S  S18  1  0.17224300  0.67187300  0.64898800  1.0
  S  S19  1  0.66712500  0.16680700  0.13735100  1.0
  S  S20  1  0.67187300  0.17224300  0.64898800  1.0
  S  S21  1  0.33287500  0.83319300  0.86264900  1.0
  S  S22  1  0.32812700  0.82775700  0.35101200  1.0
  S  S23  1  0.83319300  0.33287500  0.86264900  1.0
  S  S24  1  0.82775700  0.32812700  0.35101200  1.0
  S  S25  1  0.32912200  0.32912200  0.85509000  1.0
  S  S26  1  0.33171200  0.33171200  0.35470200  1.0
  S  S27  1  0.83282500  0.83282500  0.85649300  1.0
  S  S28  1  0.82980400  0.82980400  0.36678600  1.0