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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016361.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_9016361
loop_
_publ_author_name
'Demartin, F.'
'Campostrini, I.'
'Castellano, C.'
'Gramaccioli, C. M.'
_publ_section_title
;
 Argesite, (NH4)7Bi3Cl16, a new mineral from La Fossa Crater, Vulcano,
 Aeolian Islands, Italy: A first example of the [Bi2Cl10]4- anion
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1446
_journal_page_last               1451
_journal_paper_doi               10.2138/am.2012.4052
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'La Fossa Crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'Bi9 Br4.272 Cl43.728 H21 K3.627 N17.373'
_chemical_name_mineral           Argesite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.093
_cell_length_b                   13.093
_cell_length_c                   102.682
_cell_formula_units_Z            6
_cell_volume                     15244.153
_database_code_amcsd             0019257
_exptl_crystal_density_diffrn    2.731
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Bi9 Cl43.728 Br4.272 N17.373 H21 K3.627'
_cod_database_code               9016361
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Bi1 0.66697 0.66628 0.06152 1.00000 0.03218
Bi2 0.33333 0.66667 0.00171 1.00000 0.02618
Bi3 0.33333 0.66667 0.16667 1.00000 0.03851
Cl1 0.42424 0.53716 0.06176 1.00000 0.03380
Cl2 0.90924 0.77942 0.06175 1.00000 0.03330
Cl3 0.66682 0.50816 0.04497 1.00000 0.03920
Cl4 0.66707 0.79390 0.04221 0.77800 0.06230
Br4 0.66707 0.79390 0.04221 0.22200 0.06230
Cl5 0.66667 0.51733 0.08333 1.00000 0.03100
Cl6 0.66667 0.81028 0.08333 0.68600 0.05730
Br6 0.66667 0.81028 0.08333 0.31400 0.05730
Cl7 0.37243 0.51729 0.01537 0.66700 0.08650
Br7 0.37243 0.51729 0.01537 0.33300 0.08650
Cl8 0.34075 0.83637 -0.01554 1.00000 0.04580
Cl9 0.19199 0.47653 0.18176 1.00000 0.08430
N1 0.33780 0.99180 0.01178 1.00000 0.04600
H1 0.33780 0.99180 0.01178 4.00000 0.04600
N2 0.66667 1.04910 0.08333 0.64300 0.04260
H2 0.66667 1.04910 0.08333 2.57000 0.04260
K2 0.66667 1.04910 0.08333 0.35700 0.04260
N3 0.33370 0.95776 -0.03825 0.73800 0.03950
H3 0.33370 0.95776 -0.03825 2.95000 0.03950
K3 0.33370 0.95776 -0.03825 0.26200 0.03950
N4 0.33333 0.66667 0.04085 0.50800 0.07350
H4 0.33333 0.66667 0.04085 2.03000 0.07350
K4 0.33333 0.66667 0.04085 0.49200 0.07350
N5 0.33333 0.66667 0.08236 1.00000 0.02520
H5 0.33333 0.66667 0.08236 4.00000 0.02520
N6 0.00000 0.00000 0.04037 1.00000 0.04610
H6 0.00000 0.00000 0.04037 4.00000 0.04610
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019257
