data_[Hg16Te16O56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3105]
_cell_length_b [7.5493]
_cell_length_c [13.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2Te2O7]
_chemical_formula_sum '[Hg16 Te16 O56]'
_cell_volume [1265.4303]
_cell_formula_units_Z [8]
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
[
  Hg  Hg0  4  0.0000  0.2341  0.7500  1
  Hg  Hg1  4  0.0000  0.2905  0.2500  1
  Hg  Hg2  4  0.2500  0.2500  0.0000  1
  Hg  Hg3  4  0.2500  0.2500  0.5000  1
  Te  Te4  8  0.2254  0.0036  0.2571  1
  Te  Te5  4  0.0000  0.0000  0.0000  1
  Te  Te6  4  0.0000  0.5000  0.0000  1
  O  O7  8  0.0380  0.2490  0.5454  1
  O  O8  8  0.0567  0.0542  0.1537  1
  O  O9  8  0.0624  0.4818  0.3941  1
  O  O10  8  0.1461  0.4314  0.1014  1
  O  O11  8  0.1480  0.0202  0.0055  1
  O  O12  8  0.1694  0.2085  0.8005  1
  O  O13  8  0.1905  0.1983  0.3290  1
]