data_[Ag12Hg2Ge2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  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 [Pmn2_1]
_cell_length_a [8.0856]
_cell_length_b [7.9169]
_cell_length_c [10.7647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ag6HgGeSe6]
_chemical_formula_sum '[Ag12 Hg2 Ge2 Se12]'
_cell_volume [689.0774]
_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
[
  Ag  Ag0  4  0.1888  0.6144  0.8137  1
  Ag  Ag1  4  0.2399  0.9117  0.1491  1
  Ag  Ag2  2  0.0000  0.2379  0.4701  1
  Ag  Ag3  2  0.0000  0.3832  0.9755  1
  Hg  Hg4  2  0.0000  0.0146  0.8494  1
  Ge  Ge5  2  0.0000  0.7418  0.4605  1
  Se  Se6  4  0.2408  0.7562  0.5897  1
  Se  Se7  2  0.0000  0.2858  0.7141  1
  Se  Se8  2  0.0000  0.5063  0.3232  1
  Se  Se9  2  0.0000  0.7571  0.9917  1
  Se  Se10  2  0.0000  0.9762  0.3221  1
]