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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/9/01/57/9015764.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_9015764
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 = 175 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 O13.014 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                   9.4746
_cell_length_b                   13.2620
_cell_length_c                   9.6050
_cell_formula_units_Z            4
_cell_volume                     1206.889
_database_code_amcsd             0019720
_exptl_crystal_density_diffrn    2.265
_cod_original_formula_sum        'V Ca Si4 O13.014'
_cod_database_code               9015764
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 0.03479 0.25000 0.09988 1.00000 0.01642
Ca -0.38889 0.75000 -0.07578 1.00000 0.01849
Si1 -0.19261 0.52653 -0.08317 1.00000 0.01415
Si2 -0.09206 0.46155 0.19910 1.00000 0.01366
O1 -0.18823 0.64770 -0.07596 1.00000 0.01990
O2 -0.05978 0.34527 0.22691 1.00000 0.02180
O3 -0.20100 0.47554 0.07010 1.00000 0.02260
O4 -0.05458 0.48034 -0.16282 1.00000 0.01960
O5 -0.33434 0.48941 -0.16389 1.00000 0.01890
O6 -0.05520 0.25000 -0.03980 1.00000 0.03370
O7 -0.43000 0.77780 0.16790 0.16200 0.04400
O7A -0.36250 0.77500 0.17590 0.20300 0.04400
O7B -0.39700 0.81000 0.16100 0.14200 0.04400
O8 -0.64090 0.75000 -0.04850 1.00000 0.12100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019720
