data_[Ce2Pa2Fe2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pa  1.5000  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4038]
_cell_length_b [5.7822]
_cell_length_c [7.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CePaFeS4]
_chemical_formula_sum '[Ce2 Pa2 Fe2 S8]'
_cell_volume [272.4762]
_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
[
  Ce  Ce0  2  0.2562  0.2500  0.0648  1
  Pa  Pa1  2  0.2467  0.2500  0.5574  1
  Fe  Fe2  2  0.2422  0.7500  0.3169  1
  S  S3  4  0.0176  0.5087  0.7478  1
  S  S4  2  0.4237  0.7500  0.6036  1
  S  S5  2  0.4314  0.7500  0.1192  1
]