data_[Ba8Pr4Tl4Se20]
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
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4060]
_cell_length_b [19.4260]
_cell_length_c [13.5177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrTlSe5]
_chemical_formula_sum '[Ba8 Pr4 Tl4 Se20]'
_cell_volume [1157.0045]
_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  0.1179  0.6847  1.0
  Ba  Ba1  4  0.0000  0.1327  0.3166  1.0
  Pr  Pr2  4  0.0000  0.2107  0.0171  1.0
  Tl  Tl3  4  0.0000  0.4537  0.4441  1.0
  Se  Se4  4  0.0000  0.0486  0.0633  1.0
  Se  Se5  4  0.0000  0.2911  0.6641  1.0
  Se  Se6  4  0.0000  0.3150  0.3654  1.0
  Se  Se7  4  0.0000  0.3587  0.0033  1.0
  Se  Se8  4  0.0000  0.4937  0.7654  1.0
]