data_[Tm9Cu24Hg3]
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 [R3m]
_cell_length_a [5.1691]
_cell_length_b [5.1691]
_cell_length_c [25.4644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tm3Cu8Hg]
_chemical_formula_sum '[Tm9 Cu24 Hg3]'
_cell_volume [589.2373]
_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  3  0.0000  0.0000  0.3787  1.0
  Tm  Tm1  3  0.0000  0.0000  0.5060  1.0
  Tm  Tm2  3  0.0000  0.0000  0.9933  1.0
  Cu  Cu3  9  0.0064  0.5032  0.9385  1.0
  Cu  Cu4  9  0.1679  0.3358  0.7700  1.0
  Cu  Cu5  3  0.0000  0.0000  0.1879  1.0
  Cu  Cu6  3  0.0000  0.0000  0.6869  1.0
  Hg  Hg7  3  0.0000  0.0000  0.8715  1.0
]