data_[Tm4Hf1Hg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6558]
_cell_length_b [3.6558]
_cell_length_c [18.0931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm4HfHg5]
_chemical_formula_sum '[Tm4 Hf1 Hg5]'
_cell_volume [241.8147]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.1916  1.0
  Tm  Tm1  2  0.0000  0.0000  0.3982  1.0
  Hf  Hf2  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  2  0.5000  0.5000  0.0894  1.0
  Hg  Hg4  2  0.5000  0.5000  0.2958  1.0
  Hg  Hg5  1  0.5000  0.5000  0.5000  1.0
]