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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010742.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_9010742
loop_
_publ_author_name
'Pinto, D.'
'Balic-Zunic T'
'Garavelli, A.'
'Garbarino, C.'
'Makovicky, E.'
'Vurro, F.'
_publ_section_title
;
 First occurrence of close-to-ideal kirkiite at Vulcano (Aeolian Islands,
 Italy): chemical data and single-crystal X-ray study
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              393
_journal_page_last               401
_journal_paper_doi               10.1127/0935-1221/2006/0018-0393
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'As3 Bi2 Pb11 S19'
_chemical_name_mineral           Kirkiite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.653
_cell_angle_gamma                90
_cell_length_a                   8.700
_cell_length_b                   26.237
_cell_length_c                   8.774
_cell_formula_units_Z            2
_cell_volume                     1740.482
_database_code_amcsd             0007156
_exptl_crystal_density_diffrn    6.738
_cod_original_formula_sum        'Pb11 Bi2 As3 S19'
_cod_database_code               9010742
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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
Pb1 0.74360 0.00104 0.23560 1.00000 0.02350
Pb2 0.59200 0.12483 0.42670 1.00000 0.02510
Pb3 0.07648 0.12617 0.90320 1.00000 0.02270
Pb4 0.58510 0.12619 0.90840 1.00000 0.01870
Pb5 0.93120 0.25000 0.10880 1.00000 0.03900
Pb6 0.92310 0.25000 0.57580 1.00000 0.02400
Pb7 0.40700 0.25000 0.56790 1.00000 0.03900
Bi1 0.25550 0.00031 0.24590 1.00000 0.02560
As2 0.08100 0.12170 0.41480 1.00000 0.01600
As3 0.41700 0.28050 0.07900 0.50000 0.01200
S1 0.42900 0.06240 0.06300 1.00000 0.02100
S2 0.88400 0.05700 0.03300 1.00000 0.01500
S3 0.45700 0.05630 0.61300 1.00000 0.01500
S4 0.89400 0.05520 0.60600 1.00000 0.01200
S5 0.82800 0.16460 0.29200 1.00000 0.01100
S6 0.21000 0.16530 0.28700 1.00000 0.01400
S7 0.74800 0.18130 0.73800 1.00000 0.01900
S8 0.20700 0.16480 0.67200 1.00000 0.01700
S9 0.55700 0.25000 0.94000 1.00000 0.00700
S10 0.14700 0.25000 0.94600 1.00000 0.02300
S11 0.54300 0.25000 0.34300 1.00000 0.04400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007156
