data_[Ba12As4Pb2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2297]
_cell_length_b [4.6580]
_cell_length_c [9.6413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As2PbCl3]
_chemical_formula_sum '[Ba12 As4 Pb2 Cl6]'
_cell_volume [980.2315]
_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  4  0.0223  0.0000  0.2756  1.0
  Ba  Ba1  4  0.1647  0.5000  0.1012  1.0
  Ba  Ba2  4  0.1811  0.5000  0.5870  1.0
  As  As3  4  0.1696  0.0000  0.3455  1.0
  Pb  Pb4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1842  0.0000  0.8473  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]