data_[Tb3Fe3B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4800]
_cell_length_b [3.4800]
_cell_length_c [14.0213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TbFeB2]
_chemical_formula_sum '[Tb3 Fe3 B6]'
_cell_volume [147.0542]
_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  3  -0.0000  -0.0000  0.5000  1
  Fe  Fe1  3  0.0000  0.0000  0.0000  1
  B  B2  6  0.0000  0.0000  0.3056  1
]