data_[Ag3Sb3Te6S18]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.6576]
_cell_length_b [6.6576]
_cell_length_c [20.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [AgSb(TeS3)2]
_chemical_formula_sum '[Ag3 Sb3 Te6 S18]'
_cell_volume [782.3044]
_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  3  0.0000  0.0000  0.4950  1.0
  Sb  Sb1  3  0.0000  0.0000  0.9820  1.0
  Te  Te2  3  0.0000  0.0000  0.2992  1.0
  Te  Te3  3  0.0000  0.0000  0.7824  1.0
  S  S4  9  0.0050  0.3604  0.5719  1.0
  S  S5  9  0.0121  0.6957  0.4053  1.0
]