data_[Ag36S18Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.5044]
_cell_length_b [11.5044]
_cell_length_c [10.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ag12S6Br]
_chemical_formula_sum '[Ag36 S18 Br3]'
_cell_volume [1221.7226]
_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  0.3298  0.5000  1.0
  Ag  Ag1  18  0.0851  0.1702  0.3234  1.0
  S  S2  18  0.0483  0.5241  0.3317  1.0
  Br  Br3  3  0.0000  0.0000  0.0000  1.0
]