data_[K1Zr1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9481]
_cell_length_b [8.0093]
_cell_length_c [8.0858]
_cell_angle_alpha [67.9676]
_cell_angle_beta [67.4011]
_cell_angle_gamma [84.4406]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KZrHgI6]
_chemical_formula_sum '[K1 Zr1 Hg1 I6]'
_cell_volume [439.8368]
_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  0.4372  0.3344  0.3158  1.0
  Zr  Zr1  1  0.5107  0.7074  0.6504  1.0
  Hg  Hg2  1  0.9838  0.7183  0.1244  1.0
  I  I3  1  0.2407  0.4341  0.9692  1.0
  I  I4  1  0.3004  0.7389  0.4233  1.0
  I  I5  1  0.3058  0.9797  0.7869  1.0
  I  I6  1  0.7228  0.6677  0.8816  1.0
  I  I7  1  0.7263  0.4360  0.5182  1.0
  I  I8  1  0.7722  0.9833  0.3304  1.0
]