data_[Ag36Te3Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.2851]
_cell_length_b [13.2851]
_cell_length_c [8.1224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ag12TeSe6]
_chemical_formula_sum '[Ag36 Te3 Se18]'
_cell_volume [1241.5004]
_cell_formula_units_Z [3]
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  18  0.0000  0.3866  0.5000  1.0
  Ag  Ag1  18  0.0777  0.9223  0.2786  1.0
  Te  Te2  3  0.0000  0.0000  0.0000  1.0
  Se  Se3  18  0.0419  0.5210  0.2278  1.0
]