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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/9/01/49/9014929.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_9014929
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 = 75 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 O14.249 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                   9.60900
_cell_length_b                   13.6833
_cell_length_c                   9.7559
_cell_formula_units_Z            4
_cell_volume                     1282.733
_database_code_amcsd             0019719
_exptl_crystal_density_diffrn    2.234
_cod_original_formula_sum        'V Ca Si4 O14.249'
_cod_database_code               9014929
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 0.02600 0.25000 0.09027 1.00000 0.01219
Ca -0.38248 0.75000 -0.08753 1.00000 0.01422
Si1 -0.18529 0.53429 -0.09246 1.00000 0.00969
Si2 -0.10434 0.45653 0.18578 1.00000 0.00934
O1 -0.17964 0.65118 -0.08307 1.00000 0.01500
O2 -0.08347 0.34199 0.20472 1.00000 0.01690
O3 -0.20289 0.48168 0.05573 1.00000 0.01740
O4 -0.04573 0.49007 -0.16576 1.00000 0.01460
O5 -0.31993 0.49792 -0.17994 1.00000 0.01380
O6 -0.04550 0.25000 -0.05660 1.00000 0.02940
O7 -0.44710 0.85170 0.10350 0.27000 0.04480
O7A -0.39930 0.81840 0.14640 0.24500 0.04480
O7B -0.46430 0.88060 0.05700 0.55700 0.04480
O8 -0.63960 0.75000 -0.09870 1.00000 0.07560
O9 -0.29500 0.75000 0.18800 0.10500 0.04480
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019719
