#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/08/9000862.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_9000862
loop_
_publ_author_name
'Shen, J.'
'Moore, P. B.'
_publ_section_title
;
 Tornebohmite, RE2Al(OH)[SiO4]2: Crystal structure and genealogy of
 RE(III)Si(IV) <---> Ca(II)P(V) isomorphisms
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1021
_journal_page_last               1028
_journal_volume                  67
_journal_year                    1982
_chemical_formula_sum            'Al Ce2 H O9 Si2'
_chemical_name_mineral           Tornebohmite-(Ce)
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.04
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.383
_cell_length_b                   5.673
_cell_length_c                   16.937
_cell_volume                     657.545
_database_code_amcsd             0000881
_exptl_crystal_density_diffrn    5.135
_cod_original_formula_sum        'Ce2 Si2 Al O9 H'
_cod_database_code               9000862
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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_type_symbol
_atom_site_attached_hydrogens
Ce1 0.81254 0.73320 0.45628 Ce 0
Ce2 0.21935 0.78459 0.36951 Ce 0
Si1 0.52860 0.25070 0.41870 Si 0
Si2 0.93120 0.23890 0.33810 Si 0
Al 0.49290 0.50080 0.25030 Al 0
O1 0.38220 0.21330 0.46650 O 0
O2 0.74880 0.28510 0.48450 O 0
O3 0.50830 0.01200 0.36140 O 0
O4 0.47910 -0.50970 0.36000 O 0
O5 0.04060 0.17330 0.27390 O 0
O6 0.69390 0.25610 0.27650 O 0
O7 0.99880 0.47640 0.39430 O 0
O8 0.98110 0.02340 0.40570 O 0
O-H 0.32390 0.24500 0.21440 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
;
2023-05-10T18:46:50+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:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000881
