data_[Tm6Al3Si9Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3494]
_cell_length_b [8.3494]
_cell_length_c [11.8384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Al(SiNi4)3]
_chemical_formula_sum '[Tm6 Al3 Si9 Ni36]'
_cell_volume [714.7113]
_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  0.3468  1
  Al  Al1  3  0.0000  0.0000  0.0000  1
  Si  Si2  9  0.0000  0.5000  0.5000  1
  Ni  Ni3  18  0.0120  0.5060  0.6925  1
  Ni  Ni4  18  0.0127  0.5063  0.8917  1
]