data_[Bi6Sb2Se12]
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 [12.3257]
_cell_length_b [4.1546]
_cell_length_c [12.6325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi3SbSe6]
_chemical_formula_sum '[Bi6 Sb2 Se12]'
_cell_volume [616.1476]
_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  0.0723  0.7500  0.1474  1.0
  Bi  Bi1  2  0.1522  0.2500  0.5642  1.0
  Bi  Bi2  2  0.4532  0.7500  0.6641  1.0
  Sb  Sb3  2  0.3148  0.2500  0.0314  1.0
  Se  Se4  2  0.0665  0.7500  0.3906  1.0
  Se  Se5  2  0.1119  0.7500  0.9368  1.0
  Se  Se6  2  0.2484  0.2500  0.2122  1.0
  Se  Se7  2  0.2603  0.7500  0.7311  1.0
  Se  Se8  2  0.3731  0.2500  0.5095  1.0
  Se  Se9  2  0.4651  0.7500  0.1174  1.0
]