data_[Sb8Te4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3906]
_cell_length_b [8.3906]
_cell_length_c [7.0776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sb2TeBr]
_chemical_formula_sum '[Sb8 Te4 Br4]'
_cell_volume [498.2850]
_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
[
  Sb  Sb0  8  0.2397  0.7500  0.1250  1
  Te  Te1  4  0.0000  0.0000  0.0000  1
  Br  Br2  4  0.0000  0.0000  0.5000  1
]