#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017684.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_9017684
loop_
_publ_author_name
'Garavelli, A.'
'Pinto, D.'
'Mitolo, D.'
'Bindi, L.'
_publ_section_title
;
 Leguernite, Bi12.67O14(SO4)5, a new Bi oxysulfate from the fumarole deposit of
 La Fossa crater, Vulcano, Aeolian Islands, Italy
 Note: O17 y-coordinate changed to reproduce reported bond lengths
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1629
_journal_page_last               1645
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'Bi12.667 O34 S5'
_chemical_name_mineral           Leguernite
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_symmetry_space_group_name_H-M   'P 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.177
_cell_angle_gamma                90
_cell_length_a                   11.2486
_cell_length_b                   5.6568
_cell_length_c                   11.9139
_cell_formula_units_Z            1
_cell_volume                     748.391
_database_code_amcsd             0020607
_exptl_crystal_density_diffrn    7.436
_cod_data_source_file            inputs/fixed/downloads/18/18591.cif
_cod_data_source_block           18591
_cod_original_formula_sum        'Bi12.667 S5 O34'
_cod_database_code               9017684
loop_
_space_group_symop_operation_xyz
x,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
Bi1 0.33418 0.29780 0.01006 1.00000 0.01230
Bi2 0.53822 0.79960 0.15842 1.00000 0.01250
Bi3 0.21076 0.71180 0.19423 1.00000 0.01510
Bi4 0.40591 0.21430 0.32991 1.00000 0.01410
Bi5 0.25801 0.22040 0.69433 1.00000 0.01060
Bi6 0.13281 0.72400 -0.13890 1.00000 0.01610
Bi7 0.00000 0.73660 0.50000 0.66667 0.03150
S1 0.32630 0.69700 0.53500 1.00000 0.01500
S2 0.07200 0.21700 0.35480 1.00000 0.02000
S3 0.00000 0.19800 0.00000 1.00000 0.01500
O1 0.21400 0.69200 0.58700 1.00000 0.02900
O2 0.39800 0.91500 0.56400 1.00000 0.04100
O3 0.39200 0.48300 0.58200 1.00000 0.06300
O4 0.29800 0.73700 0.40900 1.00000 0.06800
O5 0.00900 0.44600 0.34300 1.00000 0.02800
O6 0.11800 0.17600 0.47700 1.00000 0.04500
O7 0.16500 0.23300 0.28100 1.00000 0.04400
O8 -0.01900 0.02900 0.31600 1.00000 0.04600
O9 0.11200 0.06300 0.03100 1.00000 0.09000
O10 -0.01400 0.34400 0.09000 1.00000 0.09000
O11 0.26900 0.46918 -0.16900 1.00000 0.00600
O12 0.26600 -0.03000 -0.16400 1.00000 0.00400
O13 0.35300 0.46800 0.20100 1.00000 0.01200
O14 0.35300 0.96600 0.20000 1.00000 0.00800
O15 0.50000 0.48900 0.00000 1.00000 0.01300
O16 0.50000 -0.00800 0.00000 1.00000 0.00600
O17 0.55400 0.18126 0.23500 1.00000 0.01500
O18 0.23300 0.65500 0.02100 1.00000 0.02100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020607
