#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/9/9010960.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)
 Locality: Trimouns dolomite mine, France
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              59
_journal_page_last               70
_journal_volume                  35
_journal_year                    2008
_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_length_a                   8.899
_cell_length_b                   5.6836
_cell_length_c                   10.095
_cell_volume                     463.766
_[local]_cod_data_source_file    08443.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig
'Ca1.113 La.202 Ce.349 Pr.059 Nd.197 Sm.035 Gd.018 Fe.238 Al2.126 Mg.661 Si3 O13 H'
loop_
_symmetry_equiv_pos_as_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
CaA1 0.23830 0.25000 0.84790 0.99800 0.02310
LaA2 0.40553 0.25000 0.57232 0.20200 0.02020
CeA2 0.40553 0.25000 0.57232 0.34900 0.02020
PrA2 0.40553 0.25000 0.57232 0.05900 0.02020
NdA2 0.40553 0.25000 0.57232 0.19700 0.02020
SmA2 0.40553 0.25000 0.57232 0.03500 0.02020
GdA2 0.40553 0.25000 0.57232 0.01800 0.02020
CaA2 0.40553 0.25000 0.57232 0.11500 0.02020
FeA2 0.40553 0.25000 0.57232 0.02500 0.02020
AlM1 0.00000 0.00000 0.00000 1.00000 0.02010
AlM2 0.00000 0.00000 0.50000 1.00000 0.01960
AlM3 0.29620 0.25000 0.21240 0.12600 0.01920
FeM3 0.29620 0.25000 0.21240 0.21300 0.01920
MgM3 0.29620 0.25000 0.21240 0.66100 0.01920
Si1 0.66350 0.25000 0.96040 1.00000 0.01920
Si2 0.68410 0.25000 0.28110 1.00000 0.01860
Si3 0.81550 0.25000 0.67920 1.00000 0.01830
O1 0.76640 0.00860 0.96610 1.00000 0.02400
O2 0.69090 0.02600 0.63810 1.00000 0.02400
O3 0.79310 0.01150 0.34220 1.00000 0.02400
O4 0.05120 0.25000 0.12760 1.00000 0.02200
O5 0.95340 0.25000 0.85160 1.00000 0.02100
O6 0.93800 0.25000 0.59220 1.00000 0.02200
O7 0.49040 0.25000 0.82390 1.00000 0.02100
O8 0.53500 0.25000 0.32900 1.00000 0.02900
O9 0.61700 0.25000 0.10400 1.00000 0.02600
O-H10 0.07960 0.25000 0.42380 1.00000 0.02400
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaA1 0.02600 0.02220 0.02300 0.00000 0.01200 0.00000
LaA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
CeA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
PrA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
NdA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
SmA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
GdA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
CaA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
FeA2 0.01910 0.02210 0.01800 0.00000 0.00650 0.00000
AlM1 0.01900 0.02000 0.02000 0.00100 0.00600 -0.00100
AlM2 0.02100 0.01800 0.02000 0.00100 0.00800 0.00000
AlM3 0.01700 0.01900 0.02000 0.00000 0.00600 0.00000
FeM3 0.01700 0.01900 0.02000 0.00000 0.00600 0.00000
MgM3 0.01700 0.01900 0.02000 0.00000 0.00600 0.00000
Si1 0.01800 0.01800 0.02000 0.00000 0.00700 0.00000
Si2 0.01800 0.01900 0.01800 0.00000 0.00700 0.00000
Si3 0.01800 0.01800 0.01800 0.00000 0.00690 0.00000
O1 0.02500 0.02100 0.02600 0.00300 0.01100 0.00300
O2 0.02500 0.02300 0.02200 -0.00600 0.00800 -0.00300
O3 0.02200 0.02100 0.02500 0.00300 0.00700 0.00000
O4 0.02100 0.02100 0.02000 0.00000 0.00700 0.00000
O5 0.02500 0.01900 0.02000 0.00000 0.01000 0.00000
O6 0.02300 0.02000 0.02200 0.00000 0.00800 0.00000
O7 0.02000 0.02400 0.02100 0.00000 0.01100 0.00000
O8 0.02700 0.03900 0.02300 0.00000 0.01200 0.00000
O9 0.02600 0.02300 0.02400 0.00000 0.00800 0.00000
OH10 0.02700 0.02300 0.01900 0.00000 0.00700 0.00000
_cod_database_code 9010960