data_[Na16Hg2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.4062]
_cell_length_b [9.4045]
_cell_length_c [13.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na8HgTe6]
_chemical_formula_sum '[Na16 Hg2 Te12]'
_cell_volume [1078.9503]
_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
[
  Na  Na0  4  0.2092  0.2299  0.1479  1
  Na  Na1  4  0.2184  0.0707  0.8245  1
  Na  Na2  4  0.2308  0.4513  0.8166  1
  Na  Na3  2  0.0000  0.5971  0.0559  1
  Na  Na4  2  0.0000  0.7446  0.4720  1
  Hg  Hg5  2  0.0000  0.2540  0.5945  1
  Te  Te6  4  0.1670  0.2402  0.3775  1
  Te  Te7  2  0.0000  0.2856  0.9649  1
  Te  Te8  2  0.0000  0.5350  0.6441  1
  Te  Te9  2  0.0000  0.7484  0.2525  1
  Te  Te10  2  0.0000  0.9742  0.6467  1
]