data_[K1Hg2Te1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5599]
_cell_length_b [8.4694]
_cell_length_c [9.9184]
_cell_angle_alpha [80.5909]
_cell_angle_beta [76.3569]
_cell_angle_gamma [88.5519]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KHg2TeI8]
_chemical_formula_sum '[K1 Hg2 Te1 I8]'
_cell_volume [608.7725]
_cell_formula_units_Z [1]
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
[
  K  K0  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  2  0.4933  0.4411  0.2114  1.0
  Te  Te2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.1856  0.8203  0.2034  1.0
  I  I4  2  0.2682  0.8847  0.7679  1.0
  I  I5  2  0.2710  0.3584  0.4654  1.0
  I  I6  2  0.2741  0.3574  0.9912  1.0
]