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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/9/01/59/9015949.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_9015949
loop_
_publ_author_name
'Krivovichev, S. V.'
'Shcherbakova, E. P.'
'Nishanbaev, T. P.'
_publ_section_title
;
 The crystal structure of svyatoslavite and evolution of complexity during
 crystallization of a CaAl2Si2O8 melt: A structural automata description
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              585
_journal_page_last               592
_journal_paper_doi               10.3749/canmin.50.3.585
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'mine #45 near Kopeysk, Chelyabinsk area, southern Urals, Russia'
_chemical_formula_sum            'Al Ca0.5 O4 Si'
_chemical_name_mineral           Svyatoslavite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.00
_cell_angle_gamma                90
_cell_length_a                   8.220
_cell_length_b                   8.951
_cell_length_c                   4.828
_cell_formula_units_Z            4
_cell_volume                     355.231
_database_code_amcsd             0019485
_exptl_crystal_density_diffrn    2.601
_cod_original_formula_sum        'Ca.5 Al Si O4'
_cod_database_code               9015949
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+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 0.74926 0.47314 0.85540 0.91900 0.01180
Ca2 0.75260 0.49620 0.66200 0.08100 0.02400
Al1 0.07023 0.34176 0.39740 1.00000 0.00790
Al2 0.56514 0.13918 0.89730 1.00000 0.00690
Si1 0.95079 0.15317 0.90240 1.00000 0.00740
Si2 0.44897 0.32920 0.39000 1.00000 0.00630
O1 0.06580 0.18260 0.17030 1.00000 0.00890
O2 0.02950 -0.00190 0.76300 1.00000 0.01060
O3 0.76560 0.13960 -0.00060 1.00000 0.01650
O4 0.95720 0.30180 0.69390 1.00000 0.01060
O5 0.56050 0.29360 0.66010 1.00000 0.00950
O6 0.53690 0.47180 0.22260 1.00000 0.01170
O7 0.26980 0.37630 0.47830 1.00000 0.01590
O8 0.44410 0.17730 0.18830 1.00000 0.01160
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019485
