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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015895.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_9015895
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-free 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 H2 O13 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                90.652
_cell_angle_beta                 97.659
_cell_angle_gamma                98.195
_cell_length_a                   6.8155
_cell_length_b                   6.9363
_cell_length_c                   12.8904
_cell_formula_units_Z            2
_cell_volume                     597.495
_database_code_amcsd             0018879
_exptl_crystal_density_diffrn    2.972
_cod_original_formula_sum        'Ca6 Si3 O13 H2'
_cod_database_code               9015895
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_U_iso_or_equiv
Ca1 0.08078 0.19501 0.10167 0.01175
Ca2 0.19107 0.20688 0.48981 0.01202
Ca3 0.89363 0.46847 0.29036 0.01160
Ca4 0.55859 0.03393 0.32091 0.01210
Ca5 0.31655 0.19088 0.87633 0.01045
Ca6 0.59254 0.47476 0.70369 0.01015
Si1 0.61470 0.28863 0.09768 0.00786
Si2 0.81039 0.28402 0.88458 0.00744
Si3 0.71566 0.29857 0.50878 0.00753
O1 0.61764 0.48774 0.16476 0.01056
O2 0.39215 0.18998 0.05336 0.01277
O3 0.61669 0.18463 0.80559 0.01069
O4 0.74537 0.15293 0.17621 0.01106
O5 0.98600 0.14945 0.91036 0.01181
O-h6 0.23019 0.16600 0.30036 0.01620
O7 0.84627 0.12816 0.48669 0.01460
O-h8 0.19208 0.20696 0.68570 0.01360
O9 0.52307 0.21540 0.56576 0.01119
O10 0.74708 0.33538 0.99990 0.01450
O11 0.64136 0.36964 0.39136 0.01223
O12 0.83545 0.48247 0.58191 0.01078
O13 0.11403 0.51184 0.16863 0.01025
H6 0.19500 0.04500 0.28200 0.05100
H8 0.08300 0.11300 0.68300 0.04500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018879
