data_[Ba8Sm4Al4Te20]
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
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5320]
_cell_length_b [20.5790]
_cell_length_c [14.3929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmAlTe5]
_chemical_formula_sum '[Ba8 Sm4 Al4 Te20]'
_cell_volume [1342.3323]
_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  0.1215  0.6871  1
  Ba  Ba1  4  0.0000  0.1236  0.3280  1
  Sm  Sm2  4  0.0000  0.2043  0.0275  1
  Al  Al3  4  0.0000  0.4379  0.4268  1
  Te  Te4  4  0.0000  0.0439  0.0315  1
  Te  Te5  4  0.0000  0.2969  0.6743  1
  Te  Te6  4  0.0000  0.3134  0.3707  1
  Te  Te7  4  0.0000  0.3523  0.0085  1
  Te  Te8  4  0.0000  0.4995  0.2694  1
]