data_[Ba12Hg2Te4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7213]
_cell_length_b [15.0700]
_cell_length_c [8.7343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6HgTe2I3]
_chemical_formula_sum '[Ba12 Hg2 Te4 I6]'
_cell_volume [1082.9432]
_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
[
  Ba  Ba0  8  0.2383  0.1632  0.2260  1.0
  Ba  Ba1  4  0.2495  0.0000  0.7687  1.0
  Hg  Hg2  2  0.0000  0.0000  0.0000  1.0
  Te  Te3  4  0.0000  0.3345  0.0000  1.0
  I  I4  4  0.0000  0.1744  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]