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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015625.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_9015625
loop_
_publ_author_name
'Borisov, S. V.'
'Pervukhina, N. V.'
'Magarill, S. A.'
'Kuratieva, N. V.'
'Bryzgalov, I. A.'
'Mozgova, N. N.'
'Chaplygin, I. V.'
_publ_section_title
;
 The crystal structure of (Cd,In)-rich cannizzarite from Kudriavy Volcano,
 Iturup Island, Kuriles, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              387
_journal_page_last               395
_journal_paper_doi               10.3749/canmin.50.2.387
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'Kudriavy Volcano, Iturup Island, Kuriles, Russia'
_chemical_formula_sum
'Bi6.188 Cd0.812 In0.208 Pb3.792 S13.539 Se0.461'
_chemical_name_mineral           Cannizzarite
_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                 98.031
_cell_angle_gamma                90
_cell_length_a                   15.4172
_cell_length_b                   4.0582
_cell_length_c                   20.8071
_cell_formula_units_Z            2
_cell_volume                     1289.051
_database_code_amcsd             0019197
_exptl_crystal_density_diffrn    6.865
_cod_original_formula_sum
'Pb3.792 Cd.812 Bi6.188 In.208 S13.539 Se.461'
_cod_database_code               9015625
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 0.62120 -0.25000 0.53800 0.79200 0.01700
Pb2 -0.12590 -0.25000 0.23600 1.00000 0.02900
Pb5 -0.12470 -0.25000 0.44220 1.00000 0.03000
Pb6 0.10940 -0.75000 0.16800 1.00000 0.02900
Cd4 0.07300 0.25000 0.35870 0.16300 0.01900
Cd9 0.38090 -0.25000 -0.04420 0.23900 0.01900
Cd10 0.36670 0.75000 0.29140 0.22100 0.01600
Cd11 0.09010 0.25000 -0.04290 0.18900 0.01800
Bi3 0.60370 -0.25000 0.20700 1.00000 0.02400
Bi4 0.07300 0.25000 0.35870 0.83700 0.01900
Bi7 0.61250 0.25000 0.37250 1.00000 0.02200
Bi8 0.37580 0.25000 0.12440 1.00000 0.02600
Bi9 0.38090 -0.25000 -0.04420 0.76100 0.01900
Bi10 0.36670 0.75000 0.29140 0.77900 0.01600
Bi11 0.09010 0.25000 -0.04290 0.81100 0.01800
In1 0.62120 -0.25000 0.53800 0.20800 0.01700
S1 0.71970 0.25000 0.48650 1.00000 0.01200
S2 0.48670 0.25000 0.24820 1.00000 0.01900
S3 0.08710 -0.25000 0.05700 1.00000 0.01400
S4 0.28400 0.25000 -0.00170 1.00000 0.02100
S5 0.70770 -0.75000 0.16870 1.00000 0.00900
S6 0.70590 -0.25000 0.32640 0.82800 0.02200
S7 0.26990 0.25000 0.33750 0.71100 0.03000
S8 0.27500 0.75000 0.17110 1.00000 0.01400
S9 0.06060 -0.25000 0.45180 1.00000 0.01400
S10 0.05950 -0.25000 0.25980 1.00000 0.01400
S11 0.49570 -0.25000 0.41820 1.00000 0.01800
S12 0.49400 -0.25000 0.08320 1.00000 0.01900
S13 -0.10060 0.25000 0.34080 1.00000 0.01300
S14 -0.07430 -0.75000 0.13800 1.00000 0.01600
Se6 0.70590 -0.25000 0.32640 0.17200 0.02200
Se7 0.26990 0.25000 0.33750 0.28900 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019197
