data_[K2Ta2Hg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.6649]
_cell_length_b [8.6649]
_cell_length_c [14.0787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KTaHgI6]
_chemical_formula_sum '[K2 Ta2 Hg2 I12]'
_cell_volume [915.4096]
_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
[
  K  K0  2  0.3333  0.6667  0.2500  1
  Ta  Ta1  2  0.3333  0.6667  0.7500  1
  Hg  Hg2  2  0.0000  0.0000  0.0000  1
  I  I3  12  0.0690  0.4119  0.6345  1
]