data_[Li8Ti6Pd2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4209]
_cell_length_b [6.9750]
_cell_length_c [7.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Ti3PdS8]
_chemical_formula_sum '[Li8 Ti6 Pd2 S16]'
_cell_volume [526.3863]
_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
[
  Li  Li0  4  0.2500  0.2500  0.0000  1.0
  Li  Li1  2  0.0000  0.0000  0.0000  1.0
  Li  Li2  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti3  4  0.2500  0.2500  0.5000  1.0
  Ti  Ti4  2  0.0000  0.5000  0.5000  1.0
  Pd  Pd5  2  0.0000  0.0000  0.5000  1.0
  S  S6  8  0.0093  0.2467  0.2726  1.0
  S  S7  4  0.2355  0.5000  0.2518  1.0
  S  S8  4  0.2426  0.5000  0.7359  1.0
]