data_[Al8Hg4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6071]
_cell_length_b [4.2349]
_cell_length_c [10.2835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2HgTe3]
_chemical_formula_sum '[Al8 Hg4 Te12]'
_cell_volume [885.9651]
_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
[
  Al  Al0  4  0.0437  0.0000  0.1360  1.0
  Al  Al1  4  0.2059  0.5000  0.3720  1.0
  Hg  Hg2  4  0.2066  0.5000  0.0683  1.0
  Te  Te3  4  0.0765  0.5000  0.3029  1.0
  Te  Te4  4  0.0846  0.0000  0.9107  1.0
  Te  Te5  4  0.2161  0.5000  0.6459  1.0
]