data_[Tm4Si4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7180]
_cell_length_b [3.7180]
_cell_length_c [12.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [TmSiB]
_chemical_formula_sum '[Tm4 Si4 B4]'
_cell_volume [173.5113]
_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  2  0.0000  0.0000  0.5000  1.0
  Tm  Tm1  2  0.0000  0.5000  0.2500  1.0
  Si  Si2  4  0.0000  0.5000  0.6577  1.0
  B  B3  4  0.0000  0.0000  0.0701  1.0
]