# generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86505198
_cell_length_b   6.86505198
_cell_length_c   9.03268623
_cell_angle_alpha   55.72398491
_cell_angle_beta   55.72398491
_cell_angle_gamma   60.04035149
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TiS2)4
_chemical_formula_sum   'Ca1 Ti4 S8'
_cell_volume   280.13927120
_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  0.50000000  1.0
  Ti  Ti1  1  0.75743889  0.24256111  -0.00000000  1.0
  Ti  Ti2  1  0.24256111  0.75743889  -0.00000000  1.0
  Ti  Ti3  1  0.24348402  0.24348402  0.00773556  1.0
  Ti  Ti4  1  0.75651598  0.75651598  0.99226444  1.0
  S  S5  1  0.97935725  0.48047621  0.20980190  1.0
  S  S6  1  0.48047621  0.97935725  0.20980190  1.0
  S  S7  1  0.48287764  0.48287764  0.20316956  1.0
  S  S8  1  0.97831803  0.97831803  0.21078358  1.0
  S  S9  1  0.02168197  0.02168197  0.78921642  1.0
  S  S10  1  0.51712236  0.51712236  0.79683044  1.0
  S  S11  1  0.51952379  0.02064275  0.79019810  1.0
  S  S12  1  0.02064275  0.51952379  0.79019810  1.0