data_[Ba8Pb2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [10.0687]
_cell_length_b [10.0687]
_cell_length_c [6.4217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Ba4PbS5]
_chemical_formula_sum '[Ba8 Pb2 S10]'
_cell_volume [651.0256]
_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  8  0.1011  0.7012  0.5026  1
  Pb  Pb1  2  0.0000  0.0000  0.0277  1
  S  S2  8  0.0976  0.7052  0.0036  1
  S  S3  2  0.0000  0.0000  0.4578  1
]