data_[Ca3Tb1Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.6547]
_cell_length_b [5.6547]
_cell_length_c [9.1657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca3TbAl8]
_chemical_formula_sum '[Ca3 Tb1 Al8]'
_cell_volume [253.8173]
_cell_formula_units_Z [1]
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
[
  Ca  Ca0  1  0.0000  0.0000  0.9340  1
  Ca  Ca1  1  0.6667  0.3333  0.0662  1
  Ca  Ca2  1  0.6667  0.3333  0.4326  1
  Tb  Tb3  1  0.0000  0.0000  0.5675  1
  Al  Al4  3  0.1622  0.3245  0.2527  1
  Al  Al5  3  0.5037  0.0074  0.7466  1
  Al  Al6  1  0.3333  0.6667  0.0012  1
  Al  Al7  1  0.3333  0.6667  0.5005  1
]