data_[Tb12Hg4Te24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.8958]
_cell_length_b [15.2046]
_cell_length_c [7.3197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb3HgTe6]
_chemical_formula_sum '[Tb12 Hg4 Te24]'
_cell_volume [1323.9285]
_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
[
  Tb  Tb0  8  0.1793  0.0949  0.0168  1.0
  Tb  Tb1  4  0.0000  0.4046  0.1259  1.0
  Hg  Hg2  4  0.0000  0.2130  0.4872  1.0
  Te  Te3  8  0.1628  0.4633  0.8232  1.0
  Te  Te4  8  0.1865  0.2708  0.2664  1.0
  Te  Te5  4  0.0000  0.0347  0.3188  1.0
  Te  Te6  4  0.0000  0.2299  0.8699  1.0
]