#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9013798
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;Brontesite, (NH4)3PbCl5, a new product of fumarolic activity from La Fossa
 Crater, Vulcano, Aeolian Islands, Italy Locality: La Fossa Crater, Vulcano,
 Aeolian Islands, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1237
_journal_page_last               1243
_journal_paper_doi               10.3749/canmin.47.5.1237
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum            'Br0.24 Cl4.86 H12 N2.9 Pb1.09'
_chemical_name_mineral           Brontesite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4351
_cell_length_b                   15.7732
_cell_length_c                   8.4446
_cell_formula_units_Z            4
_cell_volume                     1123.542
_exptl_crystal_density_diffrn    2.779
_cod_depositor_comments
;
 Correcting the x coordinates of atoms 'N2', 'Pb2' and 'H21' after consulting
 the AMCSD entry 0006299. Marking entry as being related to AMCSD entry 0006299.
;
_cod_original_formula_sum        'Pb1.09 N2.9 Cl4.86 Br.24 H12'
_cod_database_code               9013798
loop_
_symmetry_equiv_pos_as_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 1.15150 0.90000 0.03450
Pb1 -0.57060 0.25000 1.15150 0.11000 0.03450
N2 -0.23690 0.45190 1.03750 0.96000 0.04830
Pb2 -0.23690 0.45190 1.03750 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 1.12905 1.00000 0.03540
Cl3 -0.21660 0.25000 0.97949 1.00000 0.03240
H11 -0.50120 0.25000 1.24750 1.00000 0.14000
H12 -0.49510 0.25000 1.05670 1.00000 0.13000
H13 -0.61720 0.31120 1.13650 1.00000 0.13000
H21 -0.28010 0.45040 1.14880 1.00000 0.13000
H22 -0.13210 0.42470 1.03050 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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006299
