data_[Ba1Er2Al3Zn6]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2079]
_cell_length_b [4.2079]
_cell_length_c [14.2296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaEr2(AlZn2)3]
_chemical_formula_sum '[Ba1 Er2 Al3 Zn6]'
_cell_volume [251.9538]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  Er  Er1  2  0.5000  0.5000  0.1206  1
  Al  Al2  2  0.0000  0.0000  0.3922  1
  Al  Al3  1  0.0000  0.0000  0.0000  1
  Zn  Zn4  4  0.0000  0.5000  0.2871  1
  Zn  Zn5  2  0.0000  0.0000  0.1807  1
]