data_[Pr36Y3Er21]
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 [12.2308]
_cell_length_b [12.2308]
_cell_length_c [16.2058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr12YEr7]
_chemical_formula_sum '[Pr36 Y3 Er21]'
_cell_volume [2099.4888]
_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  18  0.0208  0.4490  0.2229  1
  Pr  Pr1  18  0.0574  0.1879  0.2892  1
  Y  Y2  3  0.0000  0.0000  0.0000  1
  Er  Er3  18  0.0566  0.5874  0.5827  1
  Er  Er4  3  -0.0000  0.0000  0.5000  1
]