data_[As8Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P6]
_cell_length_a [10.7273]
_cell_length_b [10.7273]
_cell_length_c [18.7958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [168]
_chemical_formula_structural [As2Pb3]
_chemical_formula_sum '[As8 Pb12]'
_cell_volume [1873.1368]
_cell_formula_units_Z [4]
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
[
  As  As0  6  0.0508  0.2607  0.5420  1
  As  As1  2  0.3333  0.6667  0.4585  1
  Pb  Pb2  6  0.0848  0.4087  0.4087  1
  Pb  Pb3  3  0.0000  0.5000  0.5713  1
  Pb  Pb4  2  0.3333  0.6667  0.6107  1
  Pb  Pb5  1  0.0000  0.0000  0.4434  1
]