data_[Bi2Sb4Pb12I6]
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
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1573]
_cell_length_b [14.1212]
_cell_length_c [8.3055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiSb2(Pb2I)3]
_chemical_formula_sum '[Bi2 Sb4 Pb12 I6]'
_cell_volume [904.1159]
_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  0.0000  0.0000  0.0000  1.0
  Sb  Sb1  4  0.0000  0.3333  0.0000  1.0
  Pb  Pb2  8  0.2408  0.1697  0.2131  1.0
  Pb  Pb3  4  0.2318  0.5000  0.2132  1.0
  I  I4  4  0.0000  0.1656  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]