data_[K2Hg1As1I6]
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
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3154]
_cell_length_b [8.3992]
_cell_length_c [8.4232]
_cell_angle_alpha [91.3654]
_cell_angle_beta [118.3571]
_cell_angle_gamma [119.3308]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2HgAsI6]
_chemical_formula_sum '[K2 Hg1 As1 I6]'
_cell_volume [425.3683]
_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  0.0712  0.0347  0.1135  1.0
  K  K1  1  0.0872  0.5415  0.6260  1.0
  Hg  Hg2  1  0.6372  0.8203  0.4593  1.0
  As  As3  1  0.6430  0.3226  0.9656  1.0
  I  I4  1  0.1183  0.4824  0.2094  1.0
  I  I5  1  0.1737  0.1597  0.7298  1.0
  I  I6  1  0.5711  0.0885  0.2060  1.0
  I  I7  1  0.5798  0.0148  0.7227  1.0
  I  I8  1  0.7193  0.6337  0.2178  1.0
  I  I9  1  0.7224  0.5634  0.7348  1.0
]