data_[Pa2Ti2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3657]
_cell_length_b [5.9942]
_cell_length_c [7.2243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PaTiS4]
_chemical_formula_sum '[Pa2 Ti2 S8]'
_cell_volume [278.9957]
_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
[
  Pa  Pa0  2  0.5000  0.0000  0.5000  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1508  0.2295  0.3234  1
  S  S3  4  0.3081  0.7281  0.6448  1
]