data_[H5Pb1C1S1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.0856]
_cell_length_b [6.0353]
_cell_length_c [6.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [H5PbCSBr3]
_chemical_formula_sum '[H5 Pb1 C1 S1 Br3]'
_cell_volume [227.0011]
_cell_formula_units_Z [1]
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
[
  H  H0  2  0.1692  0.3510  0.9355  1.0
  H  H1  2  0.7524  0.3306  0.0759  1.0
  H  H2  1  0.9646  0.5000  0.7648  1.0
  Pb  Pb3  1  0.4980  0.0000  0.5083  1.0
  C  C4  1  0.0660  0.5000  0.9183  1.0
  S  S5  1  0.8947  0.5000  0.1447  1.0
  Br  Br6  1  0.0200  0.0000  0.4793  1.0
  Br  Br7  1  0.5122  0.5000  0.5013  1.0
  Br  Br8  1  0.5421  0.0000  0.9993  1.0
]