#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009724.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_9009724
loop_
_publ_author_name
'Kudoh, Y.'
'Takeuchi, Y.'
_publ_section_title
;
 Polytypism in xonotlite: (I) Structure of an A-1 polytype
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              349
_journal_page_last               373
_journal_paper_doi               10.2465/minerj.9.349
_journal_volume                  9
_journal_year                    1979
_chemical_compound_source        'Heguri, Chiba Prefecture, Japan'
_chemical_formula_sum            'Ca6 H2 O19 Si6'
_chemical_name_mineral           Xonotlite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                89.99
_cell_angle_beta                 90.36
_cell_angle_gamma                102.18
_cell_formula_units_Z            2
_cell_length_a                   8.712
_cell_length_b                   7.363
_cell_length_c                   14.023
_cell_volume                     879.259
_database_code_amcsd             0014421
_exptl_crystal_density_diffrn    2.701
_cod_original_formula_sum        'Ca6 Si6 O19 H2'
_cod_database_code               9009724
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
-x,-y,-z
-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.50460 0.00160 0.25230 0.00747 Ca 0
Ca2 0.13350 0.16450 0.16840 0.01064 Ca 0
Ca3 0.13850 0.65370 0.17070 0.00747 Ca 0
Si1 0.21180 0.21700 0.88410 0.00659 Si 0
Si2 0.21180 0.63890 0.88430 0.00659 Si 0
Si3 0.31820 0.95470 0.02810 0.00621 Si 0
O1 0.50000 0.00000 0.00000 0.02090 O 0
O2 0.21900 0.43030 0.92110 0.01532 O 0
O3 0.35120 0.71790 0.80960 0.01229 O 0
O4 0.34340 0.20590 0.80870 0.01216 O 0
O5 0.22970 0.11160 0.98600 0.01267 O 0
O6 0.22940 0.75380 0.98580 0.01355 O 0
O7 0.04240 0.63820 0.83260 0.01165 O 0
O8 0.04630 0.13390 0.83700 0.01191 O 0
O9 0.29880 0.95060 0.13900 0.00621 O 0
O-H10 0.29770 0.44810 0.13470 0.01672 O 1
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
;
2023-05-10T18:52:07+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:23+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH10' -> 'O-H10'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014421
