data_[Sn6Hg2Se8]
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 [Pmn2_1]
_cell_length_a [8.4448]
_cell_length_b [9.5840]
_cell_length_c [6.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Sn3HgSe4]
_chemical_formula_sum '[Sn6 Hg2 Se8]'
_cell_volume [504.4252]
_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  0.2146  0.3490  0.9578  1.0
  Sn  Sn1  2  0.0000  0.1213  0.4462  1.0
  Hg  Hg2  2  0.0000  0.8206  0.9771  1.0
  Se  Se3  4  0.2291  0.3335  0.4095  1.0
  Se  Se4  2  0.0000  0.0986  0.9018  1.0
  Se  Se5  2  0.0000  0.7854  0.4250  1.0
]