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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/9/01/52/9015246.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_9015246
loop_
_publ_author_name
'Danisi, R. M.'
'Armbruster, T.'
'Lazic, B.'
_publ_section_title
;
 In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study
 Note: T = 350 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1874
_journal_page_last               1880
_journal_paper_doi               10.2138/am.2012.4228
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Wagholi quarry, Poona district, India'
_chemical_formula_sum            'Ca O12.18 Si4 V'
_chemical_name_mineral           Cavansite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.39
_cell_length_b                   13.11
_cell_length_c                   9.39
_cell_formula_units_Z            4
_cell_volume                     1155.936
_database_code_amcsd             0019721
_exptl_crystal_density_diffrn    2.288
_cod_original_formula_sum        'V Ca Si4 O12.18'
_cod_database_code               9015246
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
V 0.03740 0.25000 0.09930 1.00000 0.03230
Ca -0.38840 0.75000 -0.07150 1.00000 0.03730
Si1 -0.19680 0.52399 -0.07810 1.00000 0.02560
Si2 -0.08330 0.46265 0.20730 1.00000 0.02430
O1 -0.19210 0.64610 -0.07060 1.00000 0.03730
O2 -0.04850 0.34610 0.23740 1.00000 0.03780
O3 -0.19460 0.47390 0.07770 1.00000 0.03660
O4 -0.06310 0.47840 -0.16660 1.00000 0.03090
O5 -0.34340 0.48730 -0.15240 1.00000 0.03100
O6 -0.05680 0.25000 -0.03730 1.00000 0.06100
O7 -0.51700 0.78000 0.13400 0.25000 0.12900
O7B -0.41500 0.78200 0.18100 0.22000 0.12900
O8 -0.59000 0.75000 0.01800 0.24000 0.12900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019721
