data_[Er8Al36Fe12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8864]
_cell_length_b [7.3423]
_cell_length_c [10.3503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2(Al3Fe)3]
_chemical_formula_sum '[Er8 Al36 Fe12]'
_cell_volume [890.8887]
_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  0.1704  0.4182  0.2487  1
  Al  Al1  8  0.0599  0.4172  0.9298  1
  Al  Al2  8  0.0973  0.0845  0.0458  1
  Al  Al3  8  0.1063  0.1874  0.7475  1
  Al  Al4  8  0.2259  0.0845  0.4340  1
  Al  Al5  4  0.0000  0.1403  0.2500  1
  Fe  Fe6  8  0.0866  0.2590  0.5017  1
  Fe  Fe7  4  0.2500  0.2500  0.0000  1
]