data_[Tm6Cu51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4750]
_cell_length_b [8.4750]
_cell_length_c [12.4347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Cu17]
_chemical_formula_sum '[Tm6 Cu51]'
_cell_volume [773.4749]
_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  0.3408  1.0
  Cu  Cu1  18  0.0000  0.2978  0.0000  1.0
  Cu  Cu2  18  0.0011  0.5006  0.1535  1.0
  Cu  Cu3  9  0.0000  0.5000  0.5000  1.0
  Cu  Cu4  6  0.0000  0.0000  0.0987  1.0
]