data_[Cs2Pr2Ti2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P2_1/m]
_cell_length_a [6.8401]
_cell_length_b [6.8656]
_cell_length_c [9.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsPrTiS4]
_chemical_formula_sum '[Cs2 Pr2 Ti2 S8]'
_cell_volume [428.7824]
_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
[
  Cs  Cs0  2  0.2752  0.2500  0.0631  1.0
  Pr  Pr1  2  0.2206  0.2500  0.5465  1.0
  Ti  Ti2  2  0.2266  0.7500  0.3355  1.0
  S  S3  4  0.0003  0.0026  0.3031  1.0
  S  S4  2  0.4286  0.7500  0.1896  1.0
  S  S5  2  0.4290  0.7500  0.5673  1.0
]