data_[Te16S8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2812]
_cell_length_b [13.6952]
_cell_length_c [10.3100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te4S2Br3]
_chemical_formula_sum '[Te16 S8 Br12]'
_cell_volume [1477.3704]
_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
[
  Te  Te0  8  0.1242  0.0187  0.3968  1.0
  Te  Te1  8  0.1946  0.1644  0.7686  1.0
  S  S2  8  0.0301  0.1456  0.4748  1.0
  Br  Br3  8  0.1295  0.4340  0.2185  1.0
  Br  Br4  4  0.0000  0.2781  0.7500  1.0
]