data_[Ba8Pr4Sn4Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5928]
_cell_length_b [19.0809]
_cell_length_c [13.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrSnSe5]
_chemical_formula_sum '[Ba8 Pr4 Sn4 Se20]'
_cell_volume [1166.2025]
_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  0.1140  0.6832  1.0
  Ba  Ba1  4  0.0000  0.1300  0.3131  1.0
  Pr  Pr2  4  0.0000  0.2130  0.0188  1.0
  Sn  Sn3  4  0.0000  0.4531  0.4510  1.0
  Se  Se4  4  0.0000  0.0498  0.0556  1.0
  Se  Se5  4  0.0000  0.2880  0.6640  1.0
  Se  Se6  4  0.0000  0.3181  0.3696  1.0
  Se  Se7  4  0.0000  0.3635  0.0008  1.0
  Se  Se8  4  0.0000  0.4952  0.7679  1.0
]