data_[Tm4Fe4B8]
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 [Pnma]
_cell_length_a [5.7720]
_cell_length_b [3.4479]
_cell_length_c [9.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmFeB2]
_chemical_formula_sum '[Tm4 Fe4 B8]'
_cell_volume [182.7701]
_cell_formula_units_Z [4]
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  4  0.1169  0.2500  0.8633  1.0
  Fe  Fe1  4  0.1140  0.2500  0.5611  1.0
  B  B2  4  0.0315  0.2500  0.3356  1.0
  B  B3  4  0.2284  0.2500  0.1661  1.0
]