data_[Bi2Sb6Te12]
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 [P2_1/m]
_cell_length_a [12.5784]
_cell_length_b [4.3572]
_cell_length_c [13.6238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi(SbTe2)3]
_chemical_formula_sum '[Bi2 Sb6 Te12]'
_cell_volume [716.1211]
_cell_formula_units_Z [2]
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  2  0.3331  0.2500  0.0295  1.0
  Sb  Sb1  2  0.0786  0.7500  0.1408  1.0
  Sb  Sb2  2  0.1433  0.2500  0.5582  1.0
  Sb  Sb3  2  0.4355  0.7500  0.6634  1.0
  Te  Te4  2  0.0762  0.7500  0.3925  1.0
  Te  Te5  2  0.1216  0.7500  0.9414  1.0
  Te  Te6  2  0.2339  0.7500  0.7232  1.0
  Te  Te7  2  0.2486  0.2500  0.2172  1.0
  Te  Te8  2  0.3723  0.2500  0.5138  1.0
  Te  Te9  2  0.4981  0.7500  0.1328  1.0
]