data_[Cs4Pr4Fe4Se12]
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
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2907]
_cell_length_b [4.2739]
_cell_length_c [16.1206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsPrFeSe3]
_chemical_formula_sum '[Cs4 Pr4 Fe4 Se12]'
_cell_volume [777.8936]
_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
[
  Cs  Cs0  4  0.2420  0.7500  0.5096  1
  Pr  Pr1  4  0.0052  0.2500  0.7518  1
  Fe  Fe2  4  0.2446  0.2500  0.2817  1
  Se  Se3  4  0.0670  0.2500  0.3671  1
  Se  Se4  4  0.0804  0.7500  0.8693  1
  Se  Se5  4  0.2455  0.7500  0.1947  1
]