#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013382.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_9013382
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;Steropesite, Tl3BiCl6, a new thallium bismuth chloride 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              373
_journal_page_last               380
_journal_paper_doi               10.3749/canmin.47.2.373
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'Bi Br0.558 Cl5.322 Tl3'
_chemical_name_mineral           Steropesite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.11
_cell_angle_gamma                90
_cell_length_a                   26.686
_cell_length_b                   15.127
_cell_length_c                   13.014
_cell_formula_units_Z            16
_cell_volume                     4993.231
_database_code_amcsd             0006287
_exptl_crystal_density_diffrn    5.616
_cod_original_formula_sum        'Tl3 Bi Cl5.322 Br.558'
_cod_database_code               9013382
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+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
Tll -0.03318 -0.36844 -0.48112 1.00000 0.06020
Tl2 -0.16074 -0.36256 -0.20010 1.00000 0.05720
Tl3 -0.05407 0.15439 0.52552 1.00000 0.07750
Tl4 0.33229 -0.66856 0.25163 1.00000 0.05000
Tl5 0.15839 -0.33754 0.63392 1.00000 0.05150
Tl6 -0.33490 0.11361 -0.02024 1.00000 0.05970
Tl7 0.05579 -0.38652 0.23997 1.00000 0.08750
Tl8 0.02533 -0.10958 -0.28359 1.00000 0.06320
Tl9 -0.34696 0.42358 -0.53056 1.00000 0.05100
Tl10 0.15184 -0.13637 0.14403 1.00000 0.06740
Tl11 -0.16214 0.10996 0.11014 1.00000 0.05500
Tl12 -0.15739 -0.58543 -0.38805 1.00000 0.06660
Bi1 -0.00830 -0.12480 0.36968 1.00000 0.02500
Bi2 0.24734 -0.37303 0.37604 1.00000 0.02380
Bi3 0.00352 -0.37326 -0.11938 1.00000 0.02430
Bi4 -0.25202 0.37855 -0.13153 1.00000 0.02810
Cll -0.04950 -0.27660 0.26450 0.88700 0.04900
Brl -0.04950 -0.27660 0.26450 0.09300 0.04900
Cl2 0.05660 -0.10910 0.24960 0.88700 0.05200
Br2 0.05660 -0.10910 0.24960 0.09300 0.05200
Cl3 0.03620 0.02590 0.47510 0.88700 0.05100
Br3 0.03620 0.02590 0.47510 0.09300 0.05100
Cl4 -0.07410 -0.15120 0.49400 0.88700 0.04700
Br4 -0.07410 -0.15120 0.49400 0.09300 0.04700
Cl5 -0.07970 -0.03150 0.20790 0.88700 0.05500
Br5 -0.07970 -0.03150 0.20790 0.09300 0.05500
Cl6 0.06260 -0.21470 0.51970 0.88700 0.05700
Br6 0.06260 -0.21470 0.51970 0.09300 0.05700
Cl7 0.24560 -0.28920 0.19250 0.88700 0.04200
Br7 0.24560 -0.28920 0.19250 0.09300 0.04200
Cl8 0.16240 -0.26780 0.38160 0.88700 0.04900
Br8 0.16240 -0.26780 0.38160 0.09300 0.04900
Cl9 0.24850 -0.45480 0.56760 0.88700 0.04300
Br9 0.24850 -0.45480 0.56760 0.09300 0.04300
Cl10 0.32960 -0.47670 0.36570 0.88700 0.04600
Br10 0.32960 -0.47670 0.36570 0.09300 0.04600
Clll 0.32740 -0.26290 0.49410 0.88700 0.04100
Brll 0.32740 -0.26290 0.49410 0.09300 0.04100
Cl12 0.17250 -0.48350 0.26610 0.88700 0.05300
Br12 0.17250 -0.48350 0.26610 0.09300 0.05300
Cl13 -0.05610 -0.39650 0.00960 0.88700 0.04800
Br13 -0.05610 -0.39650 0.00960 0.09300 0.04800
Cl14 0.06470 -0.51760 -0.02110 0.88700 0.04700
Br14 0.06470 -0.51760 -0.02110 0.09300 0.04700
Cl15 0.06500 -0.35220 -0.24710 0.88700 0.05600
Br15 0.06500 -0.35220 -0.24710 0.09300 0.05600
Cl16 -0.06050 -0.23290 -0.21690 0.88700 0.05100
Br16 -0.06050 -0.23290 -0.21690 0.09300 0.05100
Cl17 0.06840 -0.27250 0.04080 0.88700 0.05000
Br17 0.06840 -0.27250 0.04080 0.09300 0.05000
Cl18 -0.05900 -0.47670 -0.26490 0.88700 0.07100
Br18 -0.05900 -0.47670 -0.26490 0.09300 0.07100
Cl19 -0.35460 0.36520 -0.15490 0.88700 0.01600
Br19 -0.35460 0.36520 -0.15490 0.09300 0.01600
Cl20 -0.23890 0.42120 0.07570 0.88700 0.06600
Br20 -0.23890 0.42120 0.07570 0.09300 0.06600
Cl21 -0.14970 0.40860 -0.11220 0.88700 0.06400
Br21 -0.14970 0.40860 -0.11220 0.09300 0.06400
Cl22 -0.26220 0.33120 -0.34080 0.88700 0.05400
Br22 -0.26220 0.33120 -0.34080 0.09300 0.05400
Cl23 -0.26180 0.55710 -0.15520 0.88700 ?
Br23 -0.26180 0.55710 -0.15520 0.09300 ?
Cl24 -0.24370 0.20020 -0.10120 0.88700 0.05500
Br24 -0.24370 0.20020 -0.10120 0.09300 0.05500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006287
