data_[P2Pb12S4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0225]
_cell_length_b [11.9817]
_cell_length_c [7.4335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PPb6S2Cl3]
_chemical_formula_sum '[P2 Pb12 S4 Cl6]'
_cell_volume [690.1326]
_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
[
  P  P0  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb1  8  0.2336  0.1632  0.2155  1.0
  Pb  Pb2  4  0.2489  0.0000  0.7804  1.0
  S  S3  4  0.0000  0.3359  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1656  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]