data_[Ag4Sb4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.6011]
_cell_length_b [8.4454]
_cell_length_c [6.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AgSbSe2]
_chemical_formula_sum '[Ag4 Sb4 Se8]'
_cell_volume [467.9687]
_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
[
  Ag  Ag0  4  0.0831  0.6181  0.5075  1.0
  Sb  Sb1  4  0.1264  0.0872  0.5160  1.0
  Se  Se2  4  0.0439  0.6663  0.0967  1.0
  Se  Se3  4  0.1135  0.1377  0.1068  1.0
]