data_[La36Y3Er21]
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 [R-3]
_cell_length_a [12.4650]
_cell_length_b [12.4650]
_cell_length_c [15.4519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La12YEr7]
_chemical_formula_sum '[La36 Y3 Er21]'
_cell_volume [2079.2042]
_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
[
  La  La0  18  0.0122  0.4377  0.7208  1
  La  La1  18  0.0665  0.5969  0.0779  1
  Y  Y2  3  0.0000  0.0000  0.0000  1
  Er  Er3  18  0.0506  0.1834  0.8081  1
  Er  Er4  3  -0.0000  0.0000  0.5000  1
]