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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/9/01/49/9014918.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_9014918
loop_
_publ_author_name
'Armbruster, T.'
'Lazic, B.'
'Gfeller, F.'
'Galuskin, E. V.'
'Galuskina, I. O.'
'Savelyeva, V. B.'
'Zadov, A. E.'
'Pertsev, N. N.'
'Dzierzanowski, P.'
_publ_section_title
;
 Chlorine content and crystal chemistry of dellaite from the Birkhin
 gabbro massif, Eastern Siberia, Russia
 Note: Cl-containing dellaite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              379
_journal_page_last               394
_journal_paper_doi               10.1180/minmag.2011.075.2.379
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'the Birkhin gabbro massif, Eastern Siberia, Russia'
_chemical_formula_sum            'Ca6 Cl0.286 H1.72 O12.714 Si3'
_chemical_name_mineral           Dellaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.582
_cell_angle_beta                 97.552
_cell_angle_gamma                98.251
_cell_length_a                   6.8126
_cell_length_b                   6.9416
_cell_length_c                   12.9412
_cell_formula_units_Z            2
_cell_volume                     600.143
_database_code_amcsd             0018880
_exptl_crystal_density_diffrn    2.988
_cod_original_formula_sum        'Ca6 Si3 O12.714 Cl.286 H1.72'
_cod_database_code               9014918
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
Ca1 0.07780 0.19575 0.09934 1.00000 0.01086
Ca2 0.18816 0.21087 0.49388 1.00000 0.01389
Ca3 0.89386 0.46554 0.28978 1.00000 0.01003
Ca4 0.56112 0.03221 0.32089 1.00000 0.01060
Ca5 0.31574 0.19225 0.87654 1.00000 0.00886
Ca6 0.59179 0.47259 0.70343 1.00000 0.00864
Si1 0.61338 0.28801 0.09718 1.00000 0.00662
Si2 0.80890 0.28349 0.88451 1.00000 0.00601
Si3 0.71427 0.29736 0.50829 1.00000 0.00578
O1 0.61760 0.48620 0.16456 1.00000 0.00840
O2 0.39100 0.18960 0.05319 1.00000 0.01050
O3 0.61540 0.18530 0.80662 1.00000 0.00870
O4 0.74340 0.15150 0.17546 1.00000 0.00910
O5 0.98470 0.14960 0.91059 1.00000 0.00980
Cl6 0.18990 0.14060 0.30020 0.25200 0.01320
O-h6 0.23440 0.17020 0.30050 0.74800 0.01320
O7 0.84260 0.12520 0.48510 1.00000 0.01330
O-h8 0.19170 0.20840 0.68680 0.96600 0.01600
Cl8 0.19170 0.20840 0.68680 0.03400 0.01600
O9 0.52120 0.21560 0.56584 1.00000 0.00980
O10 0.74600 0.33590 0.99966 1.00000 0.01270
O11 0.64110 0.37100 0.39196 1.00000 0.01080
O12 0.83750 0.47950 0.58140 1.00000 0.01010
O13 0.11510 0.51220 0.16844 1.00000 0.00840
H6 0.23800 0.04000 0.28000 0.75000 0.05000
H8 0.08000 0.11100 0.68200 0.97000 0.09000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018880
