data_[Ba2Pr2Al2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9592]
_cell_length_b [7.0563]
_cell_length_c [8.8717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaPrAlSe4]
_chemical_formula_sum '[Ba2 Pr2 Al2 Se8]'
_cell_volume [415.2331]
_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
[
  Ba  Ba0  2  0.2562  0.2500  0.0639  1.0
  Pr  Pr1  2  0.2269  0.2500  0.5541  1.0
  Al  Al2  2  0.2284  0.7500  0.3180  1.0
  Se  Se3  4  0.0067  0.5076  0.7299  1.0
  Se  Se4  2  0.4230  0.7500  0.1391  1.0
  Se  Se5  2  0.4305  0.7500  0.5859  1.0
]