data_[H12Pb4S4Br12]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.7564]
_cell_length_b [4.5992]
_cell_length_c [11.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [H3PbSBr3]
_chemical_formula_sum '[H12 Pb4 S4 Br12]'
_cell_volume [831.0118]
_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
[
  H  H0  4  0.1928  0.2868  0.9174  1.0
  H  H1  4  0.2233  0.2136  0.3620  1.0
  H  H2  2  0.2176  0.5000  0.7704  1.0
  H  H3  2  0.3257  0.0000  0.3033  1.0
  Pb  Pb4  2  0.0090  0.0000  0.1898  1.0
  Pb  Pb5  2  0.0098  0.0000  0.6755  1.0
  S  S6  2  0.2520  0.5000  0.8861  1.0
  S  S7  2  0.2770  0.0000  0.4064  1.0
  Br  Br8  2  0.0803  0.0000  0.9328  1.0
  Br  Br9  2  0.1394  0.5000  0.2403  1.0
  Br  Br10  2  0.1418  0.5000  0.6180  1.0
  Br  Br11  2  0.3870  0.0000  0.1339  1.0
  Br  Br12  2  0.3940  0.0000  0.7342  1.0
  Br  Br13  2  0.4404  0.5000  0.4277  1.0
]