data_[Tm8Fe20Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9971]
_cell_length_b [23.3120]
_cell_length_c [6.0405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm2Fe5Si3]
_chemical_formula_sum '[Tm8 Fe20 Si12]'
_cell_volume [562.8605]
_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  0.0000  0.1779  0.2686  1
  Tm  Tm1  4  0.0000  0.4854  0.2486  1
  Fe  Fe2  4  0.0000  0.0612  0.4344  1
  Fe  Fe3  4  0.0000  0.1289  0.7627  1
  Fe  Fe4  4  0.0000  0.2894  0.0721  1
  Fe  Fe5  4  0.0000  0.2958  0.4635  1
  Fe  Fe6  4  0.0000  0.3931  0.5794  1
  Si  Si7  4  0.0000  0.0553  0.0419  1
  Si  Si8  4  0.0000  0.2291  0.7638  1
  Si  Si9  4  0.0000  0.3860  0.0002  1
]