data_[Tm6Ni6Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.1924]
_cell_length_b [9.1924]
_cell_length_c [4.0378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Tm3Ni3Hg]
_chemical_formula_sum '[Tm6 Ni6 Hg2]'
_cell_volume [295.4864]
_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  6  0.0804  0.3839  0.7500  1.0
  Ni  Ni1  6  0.0323  0.1701  0.2500  1.0
  Hg  Hg2  2  0.3333  0.6667  0.2500  1.0
]