data_[Sn6Hg4Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7686]
_cell_length_b [7.9964]
_cell_length_c [6.9012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3(HgSe4)2]
_chemical_formula_sum '[Sn6 Hg4 Se16]'
_cell_volume [759.5082]
_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
[
  Sn  Sn0  4  0.0000  0.2488  0.0000  1.0
  Sn  Sn1  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  4  0.1189  0.5000  0.5117  1.0
  Se  Se3  8  0.1230  0.2190  0.3205  1.0
  Se  Se4  4  0.1127  0.0000  0.8334  1.0
  Se  Se5  4  0.1240  0.5000  0.8892  1.0
]