#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000308.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_9000308
loop_
_publ_author_name
'Evans, H. T.'
_publ_section_title
;
 The crystal structures of cavansite and pentagonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              412
_journal_page_last               424
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Ca H8 O15 Si4 V'
_chemical_name_mineral           Pentagonite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2c'
_symmetry_space_group_name_H-M   'C c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.386
_cell_length_b                   14.046
_cell_length_c                   8.975
_cell_volume                     1309.289
_database_code_amcsd             0000317
_exptl_crystal_density_diffrn    2.290
_cod_original_formula_sum        'Si4 Ca V O15 H8'
_cod_database_code               9000308
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2+z
1/2-x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1 0.12720 0.20620 0.08710 Si 0
Si2 0.12320 0.20740 0.42650 Si 0
Ca 0.24030 0.00000 0.26740 Ca 0
V -0.02240 0.00000 0.05530 V 0
O1 0.12310 0.09270 0.08420 O 0
O2 0.12010 0.09340 0.43580 O 0
O3 0.25320 0.24680 0.01150 O 0
O4 0.00360 0.25400 0.00750 O 0
O5 0.12290 0.24550 0.25730 O 0
O6 -0.08870 0.00000 0.21360 O 0
Wat7 0.39680 0.11880 0.24250 O 2
Wat8 0.62500 0.00000 -0.00350 O 2
Wat9 0.35300 0.00000 -0.09600 O 2
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
;
2023-05-10T18:46:09+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 0000317
