data_[Ag2Ge6Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.6005]
_cell_length_b [11.2001]
_cell_length_c [5.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [AgGe3Se4]
_chemical_formula_sum '[Ag2 Ge6 Se8]'
_cell_volume [357.3976]
_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  2  0.0000  0.5000  0.8032  1.0
  Ge  Ge1  4  0.0000  0.2495  0.2972  1.0
  Ge  Ge2  2  0.0000  0.0000  0.7909  1.0
  Se  Se3  4  0.0000  0.2432  0.8389  1.0
  Se  Se4  2  0.0000  0.0000  0.3343  1.0
  Se  Se5  2  0.0000  0.5000  0.3147  1.0
]