data_[Sn3Hg1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pm]
_cell_length_a [7.6051]
_cell_length_b [8.9486]
_cell_length_c [19.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sn3HgI8]
_chemical_formula_sum '[Sn3 Hg1 I8]'
_cell_volume [1323.3798]
_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
[
  Sn  Sn0  2  0.5007  0.2513  0.4790  1
  Sn  Sn1  1  0.9969  0.0000  0.4816  1
  Hg  Hg2  1  0.0023  0.5000  0.6005  1
  I  I3  2  0.1645  0.2414  0.3913  1
  I  I4  2  0.1893  0.2346  0.6093  1
  I  I5  1  0.6387  0.5000  0.6049  1
  I  I6  1  0.6444  0.5000  0.3842  1
  I  I7  1  0.6549  0.0000  0.5888  1
  I  I8  1  0.6752  0.0000  0.3807  1
]