data_[Ti8Fe2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1390]
_cell_length_b [6.7819]
_cell_length_c [8.0262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4FeS8]
_chemical_formula_sum '[Ti8 Fe2 S16]'
_cell_volume [440.9810]
_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  4  0.0000  0.2607  0.5000  1.0
  Ti  Ti1  4  0.2395  0.5000  0.9939  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0000  1.0
  S  S3  8  0.1994  0.2418  0.1654  1.0
  S  S4  4  0.0365  0.0000  0.3231  1.0
  S  S5  4  0.0503  0.5000  0.3346  1.0
]