data_global
_chemical_name_mineral 'Brontesite'
loop_
_publ_author_name
'Demartin F'
'Gramaccioli C M'
'Campostrini I'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 47 
_journal_year 2009
_journal_page_first 1237
_journal_page_last 1243
_publ_section_title
;
 Brontesite, (NH4)3PbCl5, a new product of fumarolic activity from La Fossa Crater,
 Vulcano, Aeolian Islands, Italy
;
_database_code_amcsd 0006299
_chemical_compound_source 'La Fossa Crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum 'Pb1.09 N2.9 Cl4.86 Br.24 H12'
_cell_length_a 8.4351
_cell_length_b 15.7732
_cell_length_c 8.4446
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1123.542
_exptl_crystal_density_diffrn      2.779
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb   0.08521   0.25000   0.84823   0.94000   0.02880
N   0.08521   0.25000   0.84823   0.08000   0.02880
N1  -0.57060   0.25000   0.15150   0.90000   0.03450
Pb1  -0.57060   0.25000   0.15150   0.11000   0.03450
N2  -0.23690   0.45190   0.03750   0.96000   0.04830
Pb2  -0.23690   0.45190   0.03750   0.02000   0.04830
Cl1  -0.05060   0.11727   0.67683   0.93000   0.04360
Br1  -0.05060   0.11727   0.67683   0.12000   0.04360
Cl2   0.11853   0.37741   0.12905   1.00000   0.03540
Cl3  -0.21660   0.25000   0.97949   1.00000   0.03240
H11  -0.50120   0.25000   0.24750   1.00000   0.14000
H12  -0.49510   0.25000   0.05670   1.00000   0.13000
H13  -0.61720   0.31120   0.13650   1.00000   0.13000
H21  -0.28010   0.45040   0.14880   1.00000   0.13000
H22  -0.13210   0.42470   0.03050   1.00000   0.15000
H23  -0.24430   0.50820   0.98840   1.00000   0.11000
H24  -0.31910   0.41290   0.97280   1.00000   0.23000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.02789 0.02904 0.02946 0.00000 -0.00501 0.00000
N 0.02789 0.02904 0.02946 0.00000 -0.00501 0.00000
N1 0.03330 0.03540 0.03460 0.00000 -0.00500 0.00000
Pb1 0.03330 0.03540 0.03460 0.00000 -0.00500 0.00000
N2 0.05480 0.03480 0.05530 0.00370 0.01170 0.01020
Pb2 0.05480 0.03480 0.05530 0.00370 0.01170 0.01020
Cl1 0.04720 0.04480 0.03890 -0.01750 0.00440 -0.01240
Br1 0.04720 0.04480 0.03890 -0.01750 0.00440 -0.01240
Cl2 0.03850 0.03060 0.03710 -0.00360 -0.00120 0.00130
Cl3 0.02850 0.03170 0.03680 0.00000 0.00280 0.00000