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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/9/01/61/9016100.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_9016100
loop_
_publ_author_name
'Galuskin, E. V.'
'Gfeller, F.'
'Savelyeva, V. B.'
'Armbruster, T.'
'Lazic, B.'
'Galuskina, I. O.'
'Tobbens, D. M.'
'Zadov, A. E.'
'Dzierzanowski, P.'
'Pertsev, N. N.'
'Gazeev, V. M.'
_publ_section_title
;
 Pavlovskyite Ca8(SiO4)2(Si3O10): a new mineral of altered silicate-carbonate
 xenoliths from the two Russian type localities, Birkhin massif,
 Baikal Lake area and Upper Chegem caldera, North Caucasus
;
_journal_name_full               'American Mineralogist'
_journal_page_first              503
_journal_page_last               512
_journal_paper_doi               10.2138/am.2012.3970
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Birkhin massif, Baikal Lake area, North Caucasus, Russia'
_chemical_formula_sum            'Ca3 O7 Si2'
_chemical_name_mineral           Kilchoanite
_space_group_IT_number           46
_symmetry_space_group_name_Hall  'I -2c 2'
_symmetry_space_group_name_H-M   'I 2 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.4525
_cell_length_b                   5.08670
_cell_length_c                   21.9963
_cell_formula_units_Z            8
_cell_volume                     1281.404
_database_code_amcsd             0018882
_exptl_crystal_density_diffrn    2.990
_cod_original_formula_sum        'Ca3 Si2 O7'
_cod_database_code               9016100
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
x,y,1/2-z
1/2+x,1/2+y,-z
x,-y,-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_U_iso_or_equiv
Ca1 0.01150 0.00000 0.00000 0.00918
Ca2 0.31064 0.99909 0.25000 0.00740
Ca3 0.03527 0.00353 0.16822 0.00937
Ca4 0.24187 0.49751 0.10408 0.00734
Si1 0.12152 0.42774 0.25000 0.00589
Si2 0.43213 0.94159 0.10033 0.00624
Si3 0.26486 0.00000 0.00000 0.00626
O1 0.18816 0.29836 0.19132 0.00859
O2 0.99064 0.29350 0.25000 0.00872
O3 0.12178 0.74750 0.25000 0.00947
O4 0.36993 0.80255 0.15865 0.00880
O5 0.05900 0.69266 0.09191 0.00949
O6 0.35498 0.81255 0.04103 0.00821
O7 0.42751 0.25721 0.09613 0.00901
O8 0.18431 0.17820 0.04188 0.01153
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018882
