data_[Bi2Sb6Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0025]
_cell_length_b [4.0917]
_cell_length_c [12.5934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi(SbSe2)3]
_chemical_formula_sum '[Bi2 Sb6 Se12]'
_cell_volume [594.1023]
_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  0.3259  0.2500  0.0108  1.0
  Sb  Sb1  2  0.0851  0.7500  0.1434  1.0
  Sb  Sb2  2  0.1466  0.2500  0.5640  1.0
  Sb  Sb3  2  0.4397  0.7500  0.6679  1.0
  Se  Se4  2  0.0810  0.7500  0.4032  1.0
  Se  Se5  2  0.1133  0.7500  0.9412  1.0
  Se  Se6  2  0.2482  0.2500  0.2058  1.0
  Se  Se7  2  0.2513  0.7500  0.7350  1.0
  Se  Se8  2  0.3717  0.2500  0.5186  1.0
  Se  Se9  2  0.4797  0.7500  0.1219  1.0
]