#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010960.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_9010960
loop_
_publ_author_name
'Hoshino, M.'
'Kimata, M.'
'Nishida, N.'
'Shimizu, M.'
_publ_section_title
;
 Crystal chemical significance of chemical zoning in dissakisite-(Ce)
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              59
_journal_page_last               70
_journal_paper_doi               10.1007/s00269-007-0198-y
_journal_volume                  35
_journal_year                    2008
_chemical_compound_source        'Trimouns dolomite mine, France'
_chemical_formula_sum
;Al2.126 Ca1.113 Ce0.349 Fe0.238 Gd0.018 H La0.202 Mg0.661 Nd0.197 O13 Pr0.059
 Si3 Sm0.035
;
_chemical_name_mineral           Dissakisite-(Ce)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.729
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.899
_cell_length_b                   5.6836
_cell_length_c                   10.095
_cell_volume                     463.766
_database_code_amcsd             0009130
_exptl_crystal_density_diffrn    3.913
_cod_original_formula_sum
;Ca1.113 La.202 Ce.349 Pr.059 Nd.197 Sm.035 Gd.018 Fe.238 Al2.126 Mg.661 Si3
 O13 H
;
_cod_database_code               9010960
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
CaA1 0.23830 0.25000 0.84790 0.99800 0.02310 Ca 0
LaA2 0.40553 0.25000 0.57232 0.20200 0.02020 La 0
CeA2 0.40553 0.25000 0.57232 0.34900 0.02020 Ce 0
PrA2 0.40553 0.25000 0.57232 0.05900 0.02020 Pr 0
NdA2 0.40553 0.25000 0.57232 0.19700 0.02020 Nd 0
SmA2 0.40553 0.25000 0.57232 0.03500 0.02020 Sm 0
GdA2 0.40553 0.25000 0.57232 0.01800 0.02020 Gd 0
CaA2 0.40553 0.25000 0.57232 0.11500 0.02020 Ca 0
FeA2 0.40553 0.25000 0.57232 0.02500 0.02020 Fe 0
AlM1 0.00000 0.00000 0.00000 1.00000 0.02010 Al 0
AlM2 0.00000 0.00000 0.50000 1.00000 0.01960 Al 0
AlM3 0.29620 0.25000 0.21240 0.12600 0.01920 Al 0
FeM3 0.29620 0.25000 0.21240 0.21300 0.01920 Fe 0
MgM3 0.29620 0.25000 0.21240 0.66100 0.01920 Mg 0
Si1 0.66350 0.25000 0.96040 1.00000 0.01920 Si 0
Si2 0.68410 0.25000 0.28110 1.00000 0.01860 Si 0
Si3 0.81550 0.25000 0.67920 1.00000 0.01830 Si 0
O1 0.76640 0.00860 0.96610 1.00000 0.02400 O 0
O2 0.69090 0.02600 0.63810 1.00000 0.02400 O 0
O3 0.79310 0.01150 0.34220 1.00000 0.02400 O 0
O4 0.05120 0.25000 0.12760 1.00000 0.02200 O 0
O5 0.95340 0.25000 0.85160 1.00000 0.02100 O 0
O6 0.93800 0.25000 0.59220 1.00000 0.02200 O 0
O7 0.49040 0.25000 0.82390 1.00000 0.02100 O 0
O8 0.53500 0.25000 0.32900 1.00000 0.02900 O 0
O9 0.61700 0.25000 0.10400 1.00000 0.02600 O 0
O-H10 0.07960 0.25000 0.42380 1.00000 0.02400 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:26+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
;
2024-08-02T12:21:36+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 0009130
