data_[Ba8Pr4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8458]
_cell_length_b [13.5758]
_cell_length_c [7.9222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2PrSe3]
_chemical_formula_sum '[Ba8 Pr4 Se12]'
_cell_volume [796.3937]
_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
[
  Ba  Ba0  4  0.0000  0.1626  0.0000  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Ba  Ba2  2  0.0000  0.5000  0.0000  1
  Pr  Pr3  4  0.0000  0.3326  0.5000  1
  Se  Se4  8  0.2477  0.3251  0.2684  1
  Se  Se5  4  0.2261  0.5000  0.7273  1
]