data_[Er36Tm3Sc18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [14.5198]
_cell_length_b [14.5198]
_cell_length_c [9.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er12TmSc6]
_chemical_formula_sum '[Er36 Tm3 Sc18]'
_cell_volume [1779.5269]
_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
[
  Er  Er0  18  0.0000  0.3878  0.5000  1
  Er  Er1  18  0.0748  0.1496  0.2910  1
  Tm  Tm2  3  0.0000  0.0000  0.0000  1
  Sc  Sc3  18  0.0597  0.5299  0.2168  1
]