data_[Er8Sc12Al16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.3578]
_cell_length_b [15.6547]
_cell_length_c [8.2823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Er2Sc3Al4]
_chemical_formula_sum '[Er8 Sc12 Al16]'
_cell_volume [824.3391]
_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
[
  Er  Er0  8  0.0000  0.1090  0.4157  1
  Sc  Sc1  8  0.2500  0.2201  0.7500  1
  Sc  Sc2  4  0.0000  0.0000  0.0000  1
  Al  Al3  8  0.0000  0.1811  0.0372  1
  Al  Al4  8  0.2500  0.0415  0.7500  1
]