data_[Sn6Hg2Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.3499]
_cell_length_b [12.5958]
_cell_length_c [6.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Sn3HgTe4]
_chemical_formula_sum '[Sn6 Hg2 Te8]'
_cell_volume [509.0857]
_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
[
  Sn  Sn0  4  0.0000  0.2501  0.6835  1.0
  Sn  Sn1  2  0.0000  0.0000  0.1880  1.0
  Hg  Hg2  2  0.0000  0.5000  0.2088  1.0
  Te  Te3  4  0.0000  0.2487  0.1751  1.0
  Te  Te4  2  0.0000  0.0000  0.6769  1.0
  Te  Te5  2  0.0000  0.5000  0.6938  1.0
]