data_[Ba8Sm4Tl4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6736]
_cell_length_b [15.1601]
_cell_length_c [11.6654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmTlO5]
_chemical_formula_sum '[Ba8 Sm4 Tl4 O20]'
_cell_volume [649.6653]
_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  0.1120  0.6973  1.0
  Ba  Ba1  4  0.0000  0.1374  0.2880  1.0
  Sm  Sm2  4  0.0000  0.2183  0.0076  1.0
  Tl  Tl3  4  0.0000  0.4803  0.4658  1.0
  O  O4  4  0.0000  0.0588  0.0575  1.0
  O  O5  4  0.0000  0.2813  0.6404  1.0
  O  O6  4  0.0000  0.3088  0.3811  1.0
  O  O7  4  0.0000  0.3690  0.0026  1.0
  O  O8  4  0.0000  0.4951  0.7838  1.0
]