data_[Bi6Sb6Te9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4316]
_cell_length_b [4.4316]
_cell_length_c [41.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi2Sb2Te3]
_chemical_formula_sum '[Bi6 Sb6 Te9]'
_cell_volume [703.6175]
_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
[
  Bi  Bi0  6  0.0000  0.0000  0.1460  1.0
  Sb  Sb1  6  0.0000  0.0000  0.2864  1.0
  Te  Te2  6  0.0000  0.0000  0.4208  1.0
  Te  Te3  3  0.0000  0.0000  0.0000  1.0
]