data_[Tm6Zn6Cu16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1744]
_cell_length_b [8.7310]
_cell_length_c [12.1769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm3Zn3Cu8]
_chemical_formula_sum '[Tm6 Zn6 Cu16]'
_cell_volume [443.8096]
_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  4  0.0000  0.0000  0.2022  1.0
  Tm  Tm1  2  0.0000  0.0000  0.5000  1.0
  Zn  Zn2  4  0.0000  0.2074  0.0000  1.0
  Zn  Zn3  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu4  8  0.0000  0.2807  0.3710  1.0
  Cu  Cu5  8  0.0000  0.3594  0.1711  1.0
]