data_[Ba8Er4Al4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  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 [4.2137]
_cell_length_b [19.0737]
_cell_length_c [13.5368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ErAlSe5]
_chemical_formula_sum '[Ba8 Er4 Al4 Se20]'
_cell_volume [1087.9747]
_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  0.1213  0.6858  1.0
  Ba  Ba1  4  0.0000  0.1268  0.3263  1.0
  Er  Er2  4  0.0000  0.2052  0.0280  1.0
  Al  Al3  4  0.0000  0.4382  0.4277  1.0
  Se  Se4  4  0.0000  0.0468  0.0271  1.0
  Se  Se5  4  0.0000  0.2971  0.6662  1.0
  Se  Se6  4  0.0000  0.3147  0.3787  1.0
  Se  Se7  4  0.0000  0.3483  0.0080  1.0
  Se  Se8  4  0.0000  0.4991  0.2761  1.0
]