data_[Tm6Al6Cu45]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5238]
_cell_length_b [8.5238]
_cell_length_c [12.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Al2Cu15]
_chemical_formula_sum '[Tm6 Al6 Cu45]'
_cell_volume [797.4798]
_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  0.3508  1
  Al  Al1  6  0.0000  0.0000  0.1043  1
  Cu  Cu2  18  0.0000  0.2986  0.0000  1
  Cu  Cu3  18  0.0015  0.5008  0.1515  1
  Cu  Cu4  9  0.0000  0.5000  0.5000  1
]