#------------------------------------------------------------------------------
#$Date: 2024-08-05 15:42:25 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000902.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_9000902
loop_
_publ_author_name
'Moore, P. B.'
'Shen, J.'
_publ_section_title
;
 Cerite, RE9(Fe3+,Mg)(SiO4)6(SiO3OH)(OH)3: Its crystal structure and
 relation to whitlockite
 Note: Thermal parameters have been changed to match symmetry constraints,
 It is likely that the structure was refined wrong to begin with.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              996
_journal_page_last               1003
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum            'Ca0.169 Ce8.127 H3.899 Mg O30.899 Si6.862'
_chemical_name_mineral           Cerite-(Ce)
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.779
_cell_length_b                   10.779
_cell_length_c                   38.061
_cell_volume                     3829.727
_database_code_amcsd             0000921
_exptl_crystal_density_diffrn    4.841
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ce8.127 Si6.862 Mg Ca.169 O30.899 H3.899'
_cod_database_code               9000902
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ce1 0.25520 0.13180 0.06830 0.94000 Ce 0
Ce2 0.14350 0.26210 0.43290 0.89000 Ce 0
Ce3 0.25920 0.13570 0.17620 0.87900 Ce 0
Si1 0.31640 0.14710 0.36410 1.00000 Si 0
Si2 0.14990 0.32550 0.13760 1.00000 Si 0
Sic 0.00000 0.00000 0.25240 0.86200 Si 0
Mg 0.00000 0.00000 0.00000 1.00000 Mg 0
Cax 0.00000 0.00000 0.34440 0.16900 Ca 0
O1 0.26530 0.09070 0.32320 1.00000 O 0
O2 0.27640 0.00340 0.38710 1.00000 O 0
O3 0.25780 0.24780 0.37960 1.00000 O 0
O4 0.08570 0.17850 0.03340 1.00000 O 0
O5 0.24150 0.26450 0.11770 1.00000 O 0
O6 -0.01400 0.26400 0.12360 1.00000 O 0
O7 0.16820 0.07430 0.46550 1.00000 O 0
O8 0.13960 0.28240 0.17880 1.00000 O 0
O9 0.16020 0.03920 0.23980 1.00000 O 0
O-H1 0.00000 0.00000 0.29670 0.86600 O 1
O-H1a 0.00000 0.00000 0.06380 0.09700 O 1
O-H1b 0.00000 0.00000 0.09000 1.00000 O 1
O-H3 0.00000 0.00000 0.16330 0.93600 O 1
O-H2 0.00000 0.00000 0.40900 1.00000 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
;
2023-05-10T18:46:53+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
;
2024-08-02T12:19:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH1a' -> 'O-H1a'
'O-H1' -> 'O-H1'
'OH3' -> 'O-H3'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000921
