data_[Li4Pr8Ti4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9247]
_cell_length_b [16.3011]
_cell_length_c [11.4541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPr2TiS5]
_chemical_formula_sum '[Li4 Pr8 Ti4 S20]'
_cell_volume [732.7884]
_cell_formula_units_Z [4]
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  0.0000  0.4452  0.4557  1.0
  Pr  Pr1  4  0.0000  0.1119  0.6918  1.0
  Pr  Pr2  4  0.0000  0.1311  0.3052  1.0
  Ti  Ti3  4  0.0000  0.1952  0.0139  1.0
  S  S4  4  0.0000  0.0565  0.0567  1.0
  S  S5  4  0.0000  0.2862  0.6567  1.0
  S  S6  4  0.0000  0.3078  0.3668  1.0
  S  S7  4  0.0000  0.3523  0.0032  1.0
  S  S8  4  0.0000  0.4962  0.7740  1.0
]