data_[Bi6Sb2Te12]
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 [12.9640]
_cell_length_b [4.4033]
_cell_length_c [13.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi3SbTe6]
_chemical_formula_sum '[Bi6 Sb2 Te12]'
_cell_volume [726.9879]
_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  0.0725  0.7500  0.1434  1.0
  Bi  Bi1  2  0.1522  0.2500  0.5636  1.0
  Bi  Bi2  2  0.4514  0.7500  0.6656  1.0
  Sb  Sb3  2  0.3188  0.2500  0.0344  1.0
  Te  Te4  2  0.0690  0.7500  0.3888  1.0
  Te  Te5  2  0.1173  0.7500  0.9306  1.0
  Te  Te6  2  0.2520  0.2500  0.2206  1.0
  Te  Te7  2  0.2535  0.7500  0.7363  1.0
  Te  Te8  2  0.3716  0.2500  0.5044  1.0
  Te  Te9  2  0.4780  0.7500  0.1216  1.0
]