data_[Tm2Si6Ni18]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.7747]
_cell_length_b [11.5315]
_cell_length_c [6.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm(SiNi3)3]
_chemical_formula_sum '[Tm2 Si6 Ni18]'
_cell_volume [312.6308]
_cell_formula_units_Z [2]
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  0.0000  1
  Si  Si1  4  0.2500  0.2500  0.0000  1
  Si  Si2  2  0.0000  0.5000  0.5000  1
  Ni  Ni3  8  0.1012  0.6126  0.2218  1
  Ni  Ni4  8  0.1587  0.1768  0.3422  1
  Ni  Ni5  2  0.0000  0.0000  0.5000  1
]