data_H5PbCI3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.5
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H5PbCI3N2
_chemical_formula_sum   'H5 Pb1 C1 I3 N2'
_cell_volume   268.03
_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  1  0.0  0.31  0.7  1.0
  H  H1  1  0.0  0.19  0.7  1.0
  H  H2  1  0.0  0.0  0.4  1.0
  H  H3  1  0.0  0.5  0.29  1.0
  H  H4  1  0.0  0.01  0.29  1.0
  Pb  Pb5  1  0.24  0.25  0.13  1.0
  C  C6  1  0.0  0.0  0.3  1.0
  I  I7  1  0.24  0.0  0.25  1.0
  I  I8  1  0.24  0.25  0.94  1.0
  I  I9  1  0.0  0.25  0.85  1.0
  N  N10  1  0.0  0.33  0.71  1.0
  N  N11  1  0.0  0.17  0.71  1.0

data_H5PbCI3N2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.35
_cell_length_b   6.49
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H5PbCI3N2
_chemical_formula_sum   'H5 Pb1 C1 I3 N2'
_cell_volume   268.03
_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  1  0.29  0.0  0.01  1.0
  H  H1  1  0.29  0.0  0.5  1.0
  H  H2  1  0.4  0.0  0.0  1.0
  H  H3  1  0.7  0.0  0.19  1.0
  H  H4  1  0.7  0.0  0.31  1.0
  Pb  Pb5  1  0.13  0.24  0.25  1.0
  C  C6  1  0.3  0.0  0.0  1.0
  I  I7  1  0.25  0.24  0.0  1.0
  I  I8  1  0.85  0.0  0.25  1.0
  I  I9  1  0.94  0.24  0.25  1.0
  N  N10  1  0.71  0.0  0.17  1.0
  N  N11  1  0.71  0.0  0.33  1.0

H H H H H Pb C I I I N N