data_[Ba8Er4Al4Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5008]
_cell_length_b [20.5436]
_cell_length_c [14.3299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ErAlTe5]
_chemical_formula_sum '[Ba8 Er4 Al4 Te20]'
_cell_volume [1324.9910]
_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  0.1223  0.6868  1.0
  Ba  Ba1  4  0.0000  0.1250  0.3239  1.0
  Er  Er2  4  0.0000  0.2054  0.0265  1.0
  Al  Al3  4  0.0000  0.4358  0.4294  1.0
  Te  Te4  4  0.0000  0.0486  0.0361  1.0
  Te  Te5  4  0.0000  0.2957  0.6690  1.0
  Te  Te6  4  0.0000  0.3113  0.3737  1.0
  Te  Te7  4  0.0000  0.3500  0.0067  1.0
  Te  Te8  4  0.0000  0.4986  0.2720  1.0
]