data_[Tb21Y36Zr3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [19.3641]
_cell_length_b [19.3641]
_cell_length_c [6.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb7Y12Zr]
_chemical_formula_sum '[Tb21 Y36 Zr3]'
_cell_volume [1983.8038]
_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
[
  Tb  Tb0  18  0.0811  0.1621  0.8045  1
  Tb  Tb1  3  0.0000  0.0000  0.5000  1
  Y  Y2  18  0.0000  0.4140  0.5000  1
  Y  Y3  18  0.0978  0.5489  0.9743  1
  Zr  Zr4  3  0.0000  0.0000  0.0000  1
]