data_[Bi3Sb3Te6]
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 [P3m1]
_cell_length_a [4.3717]
_cell_length_b [4.3717]
_cell_length_c [25.7753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BiSbTe2]
_chemical_formula_sum '[Bi3 Sb3 Te6]'
_cell_volume [426.6205]
_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  1  0.3333  0.6667  0.1287  1.0
  Bi  Bi1  1  0.3333  0.6667  0.8721  1.0
  Bi  Bi2  1  0.6667  0.3333  0.5311  1.0
  Sb  Sb3  1  0.0000  0.0000  0.4672  1.0
  Sb  Sb4  1  0.3333  0.6667  0.2890  1.0
  Sb  Sb5  1  0.3333  0.6667  0.7116  1.0
  Te  Te6  1  0.0000  0.0000  0.2106  1.0
  Te  Te7  1  0.0000  0.0000  0.6458  1.0
  Te  Te8  1  0.0000  0.0000  0.9402  1.0
  Te  Te9  1  0.6667  0.3333  0.0603  1.0
  Te  Te10  1  0.6667  0.3333  0.3544  1.0
  Te  Te11  1  0.6667  0.3333  0.7889  1.0
]