data_[Ti5S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9433]
_cell_length_b [3.4138]
_cell_length_c [11.8894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti5S8]
_chemical_formula_sum '[Ti5 S8]'
_cell_volume [238.5949]
_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
[
  Ti  Ti0  1  0.0125  0.0000  0.0008  1.0
  Ti  Ti1  1  0.4146  0.5000  0.7355  1.0
  Ti  Ti2  1  0.4928  0.5000  0.0008  1.0
  Ti  Ti3  1  0.4967  0.0000  0.5041  1.0
  Ti  Ti4  1  0.9921  0.5000  0.4970  1.0
  S  S5  1  0.1325  0.5000  0.8730  1.0
  S  S6  1  0.1938  0.0000  0.6281  1.0
  S  S7  1  0.2995  0.5000  0.3843  1.0
  S  S8  1  0.3708  0.0000  0.1222  1.0
  S  S9  1  0.6282  0.0000  0.8696  1.0
  S  S10  1  0.7148  0.5000  0.6267  1.0
  S  S11  1  0.7946  0.0000  0.3787  1.0
  S  S12  1  0.8686  0.5000  0.1136  1.0
]