#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014341.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_9014341
loop_
_publ_author_name
'Ishida, N.'
'Kimata, M.'
'Nishida, N.'
'Hatta, T.'
'Shimizu, M.'
'Akasaka, T.'
_publ_section_title
;
 Polymorphic relation between cavanite and pentagonite:
 genetic implications of oxonium ion in cavansite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              241
_journal_page_last               252
_journal_paper_doi               10.2465/jmps.070724b
_journal_volume                  104
_journal_year                    2009
_chemical_compound_source        'Deccan basalts, Wagholi, India'
_chemical_formula_sum            'Ca H7 O15 Si4 V'
_chemical_name_mineral           Cavansite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.794
_cell_length_b                   13.670
_cell_length_c                   9.643
_cell_volume                     1291.043
_database_code_amcsd             0019264
_exptl_crystal_density_diffrn    2.317
_cod_original_formula_sum        'Ca V Si4 O15 H7'
_cod_database_code               9014341
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.08210 0.25000 0.38210 0.01210 Ca 0
V 0.40350 0.25000 0.52590 0.01000 V 0
Sil 0.09520 0.03320 0.18280 0.00810 Si 0
Si2 0.31620 0.04310 0.39260 0.00760 Si 0
O1 0.08630 0.15030 0.17740 0.01270 O 0
O2 0.29370 0.15770 0.41230 0.01270 O 0
O3 0.44860 0.02010 0.29680 0.01390 O 0
O4 0.16610 -0.01090 0.04210 0.01180 O 0
O5 0.18550 -0.00450 0.31410 0.01110 O 0
O6 0.55220 0.25000 0.45730 0.02210 O 0
O-H7 0.94600 0.11830 0.47080 0.04180 O 1
Wat8 0.37430 0.25000 0.13870 0.03440 O 2
O9 0.81000 0.25000 0.28360 0.07230 O 0
H91 0.81000 0.25000 0.28360 0.07230 H 0
H92 0.81000 0.25000 0.28360 0.07230 H 0
H93 0.81000 0.25000 0.28360 0.07230 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:05+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019264
