data_[Tm20Cu8Hg8]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.7972]
_cell_length_b [7.2038]
_cell_length_c [7.2328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tm5(CuHg)2]
_chemical_formula_sum '[Tm20 Cu8 Hg8]'
_cell_volume [875.1918]
_cell_formula_units_Z [4]
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  16  0.1295  0.1790  0.6749  1.0
  Tm  Tm1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  8  0.0000  0.1218  0.3776  1.0
  Hg  Hg3  8  0.2228  0.0000  0.0000  1.0
]