data_[Pr4Sb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1377]
_cell_length_b [4.2994]
_cell_length_c [15.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrSbSe3]
_chemical_formula_sum '[Pr4 Sb4 Se12]'
_cell_volume [531.3574]
_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
[
  Pr  Pr0  4  0.0788  0.7500  0.3501  1
  Sb  Sb1  4  0.1172  0.2500  0.0686  1
  Se  Se2  4  0.0367  0.2500  0.8441  1
  Se  Se3  4  0.1661  0.2500  0.4897  1
  Se  Se4  4  0.1795  0.7500  0.7021  1
]