data_[Ba2Sn4Pb6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2158]
_cell_length_b [4.4281]
_cell_length_c [8.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSn2(PbSe2)3]
_chemical_formula_sum '[Ba2 Sn4 Pb6 Se12]'
_cell_volume [741.1750]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn1  4  0.1681  0.0000  0.3293  1.0
  Pb  Pb2  4  0.1669  0.0000  0.8210  1.0
  Pb  Pb3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0057  0.0000  0.2638  1.0
  Se  Se5  4  0.1689  0.5000  0.5865  1.0
  Se  Se6  4  0.1726  0.5000  0.1018  1.0
]