data_[Y3Er36Sc21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5876]
_cell_length_b [14.5876]
_cell_length_c [9.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [YEr12Sc7]
_chemical_formula_sum '[Y3 Er36 Sc21]'
_cell_volume [1744.4541]
_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
[
  Y  Y0  3  0.0000  0.0000  0.0000  1
  Er  Er1  18  0.0352  0.2552  0.5810  1
  Er  Er2  18  0.0394  0.1895  0.2568  1
  Sc  Sc3  18  0.0733  0.2479  0.9318  1
  Sc  Sc4  3  0.0000  0.0000  0.5000  1
]