data_[Tm36Mg3Ni18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.6038]
_cell_length_b [13.6038]
_cell_length_c [8.6245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tm12MgNi6]
_chemical_formula_sum '[Tm36 Mg3 Ni18]'
_cell_volume [1382.2425]
_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  18  0.0382  0.2605  0.9264  1
  Tm  Tm1  18  0.0609  0.1792  0.3319  1
  Mg  Mg2  3  0.0000  0.0000  0.0000  1
  Ni  Ni3  18  0.0754  0.5022  0.2881  1
]