data_[Li2Sn1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7413]
_cell_length_b [7.8171]
_cell_length_c [8.6718]
_cell_angle_alpha [65.0043]
_cell_angle_beta [66.7181]
_cell_angle_gamma [60.3557]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2SnHgI6]
_chemical_formula_sum '[Li2 Sn1 Hg1 I6]'
_cell_volume [401.6399]
_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
[
  Li  Li0  1  0.0915  0.0755  0.7790  1.0
  Li  Li1  1  0.4973  0.4830  0.5275  1.0
  Sn  Sn2  1  0.8276  0.8279  0.5205  1.0
  Hg  Hg3  1  0.2337  0.2476  0.2535  1.0
  I  I4  1  0.1145  0.4302  0.7351  1.0
  I  I5  1  0.2593  0.8900  0.2357  1.0
  I  I6  1  0.4394  0.7384  0.7274  1.0
  I  I7  1  0.5798  0.2756  0.2492  1.0
  I  I8  1  0.7485  0.1000  0.7368  1.0
  I  I9  1  0.8700  0.5935  0.2503  1.0
]