data_[Pr3Y21Er36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.9945]
_cell_length_b [11.9945]
_cell_length_c [15.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PrY7Er12]
_chemical_formula_sum '[Pr3 Y21 Er36]'
_cell_volume [1963.0704]
_cell_formula_units_Z [3]
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
[
  Pr  Pr0  3  0.0000  0.0000  0.0000  1
  Y  Y1  18  0.0493  0.4626  0.5842  1
  Y  Y2  3  -0.0000  0.0000  0.5000  1
  Er  Er3  18  0.0226  0.5725  0.2160  1
  Er  Er4  18  0.0513  0.8619  0.2959  1
]