# generated using pymatgen
data_Ca3(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90069737
_cell_length_b   6.90069737
_cell_length_c   13.59703354
_cell_angle_alpha   89.43279075
_cell_angle_beta   89.43279075
_cell_angle_gamma   60.79116576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3(TiS2)8
_chemical_formula_sum   'Ca3 Ti8 S16'
_cell_volume   565.11856456
_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  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.99461800  0.99461800  0.75201500  1.0
  Ti  Ti4  1  0.00538200  0.00538200  0.24798500  1.0
  Ti  Ti5  1  0.49667400  0.49667400  0.74761800  1.0
  Ti  Ti6  1  0.50332600  0.50332600  0.25238200  1.0
  Ti  Ti7  1  0.50956700  0.99956600  0.75449000  1.0
  Ti  Ti8  1  0.49043300  0.00043400  0.24551000  1.0
  Ti  Ti9  1  0.99956600  0.50956700  0.75449000  1.0
  Ti  Ti10  1  0.00043400  0.49043300  0.24551000  1.0
  S  S11  1  0.83109100  0.83109100  0.35434500  1.0
  S  S12  1  0.83212600  0.83212600  0.85907000  1.0
  S  S13  1  0.33146600  0.33146600  0.35691500  1.0
  S  S14  1  0.33092800  0.33092800  0.85789100  1.0
  S  S15  1  0.32970400  0.83227800  0.35704000  1.0
  S  S16  1  0.33126000  0.83248000  0.85434000  1.0
  S  S17  1  0.83227800  0.32970400  0.35704000  1.0
  S  S18  1  0.83248000  0.33126000  0.85434000  1.0
  S  S19  1  0.16772200  0.67029600  0.64296000  1.0
  S  S20  1  0.16752000  0.66874000  0.14566000  1.0
  S  S21  1  0.67029600  0.16772200  0.64296000  1.0
  S  S22  1  0.66874000  0.16752000  0.14566000  1.0
  S  S23  1  0.66853400  0.66853400  0.64308500  1.0
  S  S24  1  0.66907200  0.66907200  0.14210900  1.0
  S  S25  1  0.16890900  0.16890900  0.64565500  1.0
  S  S26  1  0.16787400  0.16787400  0.14093000  1.0