data_[Hg12Te8H16]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.6703]
_cell_length_b [17.8566]
_cell_length_c [7.5249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Hg3(TeH2)2]
_chemical_formula_sum '[Hg12 Te8 H16]'
_cell_volume [896.2811]
_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
[
  Hg  Hg0  8  0.0000  0.2444  0.2500  1
  Hg  Hg1  4  0.0000  0.5000  0.2500  1
  Te  Te2  8  0.2255  0.4075  0.5000  1
  H  H3  8  0.0245  0.2473  0.0000  1
  H  H4  8  0.0796  0.0310  0.5000  1
]