data_[Hg4Ge8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4069]
_cell_length_b [5.6568]
_cell_length_c [5.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgGe2Se3]
_chemical_formula_sum '[Hg4 Ge8 Se12]'
_cell_volume [583.4880]
_cell_formula_units_Z [4]
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
[
  Hg  Hg0  4  0.0890  0.5000  0.8067  1.0
  Ge  Ge1  4  0.0794  0.0000  0.2910  1.0
  Ge  Ge2  4  0.2435  0.5000  0.2982  1.0
  Se  Se3  4  0.0841  0.0000  0.7247  1.0
  Se  Se4  4  0.0870  0.5000  0.2728  1.0
  Se  Se5  4  0.2434  0.0000  0.2686  1.0
]