data_[Tm4Cd4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4784]
_cell_length_b [5.2979]
_cell_length_c [6.4453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmCdHg3]
_chemical_formula_sum '[Tm4 Cd4 Hg12]'
_cell_volume [492.2790]
_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  4  0.1064  0.5000  0.6805  1.0
  Cd  Cd1  4  0.1971  0.0000  0.9911  1.0
  Hg  Hg2  4  0.0000  0.0000  0.2569  1.0
  Hg  Hg3  4  0.0982  0.5000  0.1716  1.0
  Hg  Hg4  4  0.1994  0.0000  0.5057  1.0
]