data_[Ba8Tm4Al4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2023]
_cell_length_b [19.0556]
_cell_length_c [13.5077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmAlSe5]
_chemical_formula_sum '[Ba8 Tm4 Al4 Se20]'
_cell_volume [1081.6484]
_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  0.1214  0.6858  1.0
  Ba  Ba1  4  0.0000  0.1270  0.3254  1.0
  Tm  Tm2  4  0.0000  0.2052  0.0275  1.0
  Al  Al3  4  0.0000  0.4378  0.4284  1.0
  Se  Se4  4  0.0000  0.0477  0.0284  1.0
  Se  Se5  4  0.0000  0.2968  0.6653  1.0
  Se  Se6  4  0.0000  0.3142  0.3789  1.0
  Se  Se7  4  0.0000  0.3481  0.0076  1.0
  Se  Se8  4  0.0000  0.4989  0.2767  1.0
]