data_[Tb12Zr3Al45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0449]
_cell_length_b [6.0449]
_cell_length_c [36.0544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb4ZrAl15]
_chemical_formula_sum '[Tb12 Zr3 Al45]'
_cell_volume [1140.9474]
_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  6  0.0000  0.0000  0.1309  1.0
  Tb  Tb1  6  0.0000  0.0000  0.3997  1.0
  Zr  Zr2  3  0.0000  0.0000  0.0000  1.0
  Al  Al3  18  0.0033  0.5017  0.8664  1.0
  Al  Al4  18  0.0291  0.5146  0.3979  1.0
  Al  Al5  9  0.0000  0.5000  0.0000  1.0
]