data_[Er4Al4Fe8]
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 [Pmma]
_cell_length_a [5.2990]
_cell_length_b [4.9730]
_cell_length_c [11.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ErAlFe2]
_chemical_formula_sum '[Er4 Al4 Fe8]'
_cell_volume [297.0176]
_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  2  0.2500  0.0000  0.4123  1
  Er  Er1  2  0.2500  0.5000  0.1185  1
  Al  Al2  2  0.2500  0.0000  0.6987  1
  Al  Al3  2  0.2500  0.5000  0.6835  1
  Fe  Fe4  4  0.2500  0.2657  0.8762  1
  Fe  Fe5  2  0.0000  0.0000  0.0000  1
  Fe  Fe6  2  0.0000  0.5000  0.5000  1
]