data_[Hg96Te24Cl40]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.5957]
_cell_length_b [17.5957]
_cell_length_c [17.5957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Hg12Te3Cl5]
_chemical_formula_sum '[Hg96 Te24 Cl40]'
_cell_volume [5447.7941]
_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  96  0.0238  0.5849  0.3502  1
  Te  Te1  24  0.0000  0.2500  0.1250  1
  Cl  Cl2  24  0.0000  0.2500  0.3750  1
  Cl  Cl3  16  0.0000  0.0000  0.0000  1
]