data_[Ca2Ti8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8753]
_cell_length_b [6.8868]
_cell_length_c [9.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(TiS2)4]
_chemical_formula_sum '[Ca2 Ti8 S16]'
_cell_volume [566.6566]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.5000  1.0
  Ti  Ti1  4  0.0000  0.2425  0.0000  1.0
  Ti  Ti2  4  0.2437  0.0000  0.9926  1.0
  S  S3  8  0.2294  0.7497  0.7895  1.0
  S  S4  4  0.0167  0.5000  0.2029  1.0
  S  S5  4  0.0217  0.0000  0.2104  1.0
]