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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/9/01/58/9015808.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_9015808
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: room temperature
;
_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 H8 O15 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                   9.6329
_cell_length_b                   13.6606
_cell_length_c                   9.7949
_cell_formula_units_Z            4
_cell_volume                     1288.923
_database_code_amcsd             0019718
_exptl_crystal_density_diffrn    2.326
_cod_original_formula_sum        'V Ca Si4 O15 H8'
_cod_database_code               9015808
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_U_iso_or_equiv
V 0.02594 0.25000 0.09618 0.01042
Ca -0.38231 0.75000 -0.08263 0.01275
Si1 -0.18305 0.53318 -0.09496 0.00808
Si2 -0.10728 0.45691 0.18382 0.00766
O1 -0.17796 0.65027 -0.08597 0.01280
O2 -0.08731 0.34231 0.20600 0.01370
O3 -0.20339 0.47968 0.05164 0.01440
O4 -0.04191 0.48914 -0.16578 0.01220
O5 -0.31477 0.49541 -0.18514 0.01120
O6 -0.04300 0.25000 -0.05191 0.02370
O7 -0.46993 0.88139 0.05339 0.04420
H7A -0.42100 0.86900 0.13600 0.08000
H7B -0.56150 0.89100 0.08100 0.08000
O8 -0.63830 0.75000 -0.12580 0.03740
H8 -0.68500 0.69440 -0.09300 0.08000
O9 -0.28320 0.75000 0.18980 0.07750
H9A -0.33000 0.75000 0.27600 0.08000
H9B -0.19200 0.75000 0.23000 0.08000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019718
