# generated using pymatgen
data_TiS5(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25560500
_cell_length_b   9.84451734
_cell_length_c   9.73315664
_cell_angle_alpha   93.77255384
_cell_angle_beta   94.93998061
_cell_angle_gamma   90.75969271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS5(ClO3)2
_chemical_formula_sum   'Ti2 S10 Cl4 O12'
_cell_volume   595.77249441
_cell_formula_units_Z   2
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  0.73795800  0.08362900  0.79851500  1.0
  Ti  Ti1  1  0.26204200  0.91637100  0.20148500  1.0
  S  S2  1  0.09252500  0.35200000  0.85847800  1.0
  S  S3  1  0.90747500  0.64800000  0.14152200  1.0
  S  S4  1  0.43027600  0.84508700  0.74797800  1.0
  S  S5  1  0.56972400  0.15491300  0.25202200  1.0
  S  S6  1  0.90455200  0.79158000  0.65771300  1.0
  S  S7  1  0.09544800  0.20842000  0.34228700  1.0
  S  S8  1  0.42265100  0.37800300  0.85837700  1.0
  S  S9  1  0.57734900  0.62199700  0.14162300  1.0
  S  S10  1  0.74144600  0.26943600  0.42376200  1.0
  S  S11  1  0.25855400  0.73056400  0.57623800  1.0
  Cl  Cl12  1  0.20369200  0.62651000  0.85054200  1.0
  Cl  Cl13  1  0.79630800  0.37349000  0.14945800  1.0
  Cl  Cl14  1  0.23429900  0.22700500  0.54219000  1.0
  Cl  Cl15  1  0.76570100  0.77299500  0.45781000  1.0
  O  O16  1  0.03107600  0.20131300  0.84338900  1.0
  O  O17  1  0.96892400  0.79868700  0.15661100  1.0
  O  O18  1  0.50776400  0.98057600  0.68582500  1.0
  O  O19  1  0.49223600  0.01942400  0.31417500  1.0
  O  O20  1  0.93680200  0.94194600  0.69529500  1.0
  O  O21  1  0.06319800  0.05805400  0.30470500  1.0
  O  O22  1  0.53083300  0.24080000  0.84407000  1.0
  O  O23  1  0.46916700  0.75920000  0.15593000  1.0
  O  O24  1  0.73340800  0.19952100  0.55451600  1.0
  O  O25  1  0.26659200  0.80047900  0.44548400  1.0
  O  O26  1  0.74006600  0.00376300  0.94022200  1.0
  O  O27  1  0.25993400  0.99623700  0.05977800  1.0