data_[P1H6Pb1C1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1608]
_cell_length_b [6.1332]
_cell_length_c [6.2001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [PH6PbCBr3]
_chemical_formula_sum '[P1 H6 Pb1 C1 Br3]'
_cell_volume [233.2097]
_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
[
  P  P0  1  0.8951  0.0000  0.1019  1.0
  H  H1  2  0.0666  0.1470  0.8036  1.0
  H  H2  2  0.9217  0.1868  0.2357  1.0
  H  H3  1  0.2539  0.0000  0.9904  1.0
  H  H4  1  0.6823  0.0000  0.9990  1.0
  Pb  Pb5  1  0.4984  0.5000  0.5097  1.0
  C  C6  1  0.0897  0.0000  0.9044  1.0
  Br  Br7  1  0.0081  0.5000  0.5055  1.0
  Br  Br8  1  0.5020  0.0000  0.4670  1.0
  Br  Br9  1  0.5457  0.5000  0.9739  1.0
]