data_[La20Y12Er4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.5526]
_cell_length_b [9.5526]
_cell_length_c [14.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [La5Y3Er]
_chemical_formula_sum '[La20 Y12 Er4]'
_cell_volume [1293.6135]
_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
[
  La  La0  16  0.2007  0.2993  0.3632  1
  La  La1  4  0.0000  0.0000  0.0000  1
  Y  Y2  8  0.1085  0.6085  0.5000  1
  Y  Y3  4  0.0000  0.0000  0.2500  1
  Er  Er4  4  0.0000  0.5000  0.2500  1
]