data_[Ba8Sm4Al4Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2603]
_cell_length_b [19.1121]
_cell_length_c [13.6233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmAlSe5]
_chemical_formula_sum '[Ba8 Sm4 Al4 Se20]'
_cell_volume [1109.2419]
_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  0.1201  0.6865  1.0
  Ba  Ba1  4  0.0000  0.1253  0.3312  1.0
  Sm  Sm2  4  0.0000  0.2031  0.0300  1.0
  Al  Al3  4  0.0000  0.4411  0.4238  1.0
  Se  Se4  4  0.0000  0.0409  0.0207  1.0
  Se  Se5  4  0.0000  0.2981  0.6726  1.0
  Se  Se6  4  0.0000  0.3175  0.3764  1.0
  Se  Se7  4  0.0000  0.3502  0.0103  1.0
  Se  Se8  4  0.0000  0.4993  0.7724  1.0
]