data_[Tm9Fe21B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  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 [5.0876]
_cell_length_b [5.0876]
_cell_length_c [21.5507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm3Fe7B2]
_chemical_formula_sum '[Tm9 Fe21 B6]'
_cell_volume [483.0829]
_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
[
  Tm  Tm0  6  0.0000  0.0000  0.1435  1.0
  Tm  Tm1  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  18  0.0026  0.5013  0.0697  1.0
  Fe  Fe3  3  -0.0000  -0.0000  0.5000  1.0
  B  B4  6  0.0000  0.0000  0.3325  1.0
]