#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015453.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_9015453
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;
 From structure topology to chemical composition. V. Titanium silicates:
 The crystal chemistry of nacareniobsite-(Ce)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1333
_journal_page_last               1342
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Kvanefjeld, Ilimaussaq alkaline complex, South Greenland'
_chemical_formula_sum
'Ca2.92 Ce0.54 F2.76 Gd0.04 La0.24 Na2.9 Nb0.75 Nd0.18 O15.24 Pr0.06 Si4 Sm0.04 Sr0.04 Ta0.01 Ti0.24 Y0.04'
_chemical_name_mineral           Nacareniobsite-(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                 101.37
_cell_angle_gamma                90
_cell_length_a                   7.468
_cell_length_b                   5.689
_cell_length_c                   18.891
_cell_volume                     786.841
_database_code_amcsd             0019480
_exptl_crystal_density_diffrn    3.537
_[local]_cod_chemical_formula_sum_orig
'Ca2.92 Ce.54 La.24 Nd.18 Pr.06 Sm.04 Gd.04 Y.04 Na2.9 Sr.04 (Nb.75 Ta.01 Ti.24) Si4 O15.24 F2.76'
_cod_database_code               9015453
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_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
CaMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
CeMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
LaMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
NdMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
PrMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
SmMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
GdMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
YMH 0.01630 0.01350 0.01920 0.00620 0.00790 0.00390
CaAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
NaAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
SrAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
CeAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
LaAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
NdAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
PrAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
SmAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
GdAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
YAP 0.01530 0.01790 0.01100 0.00670 0.00850 0.00370
NbMO1 0.00690 0.03820 0.01530 0.00370 -0.00110 -0.02430
TaMO1 0.00690 0.03820 0.01530 0.00370 -0.00110 -0.02430
TiMO1 0.00690 0.03820 0.01530 0.00370 -0.00110 -0.02430
NaMO2 0.03200 0.05000 0.05200 0.00300 -0.01800 0.00500
CaMO2 0.03200 0.05000 0.05200 0.00300 -0.01800 0.00500
NaMO3 0.03900 0.02800 0.03600 0.01600 0.01000 0.01010
CaMO3 0.03900 0.02800 0.03600 0.01600 0.01000 0.01010
Sil 0.03400 0.00940 0.01000 0.00900 0.00040 0.00400
O1 0.02400 0.03100 0.01300 0.00100 -0.01000 0.00300
O2 0.03000 0.01800 0.01300 0.00900 0.00300 0.00700
O3 0.01200 0.01900 0.02300 0.01000 -0.00700 -0.00600
O4 0.01000 0.01800 0.02400 0.00700 -0.01000 -0.01000
O5 0.01300 0.01800 0.01200 0.01100 0.00600 0.00700
O6 0.02100 0.01200 0.01100 0.00300 0.00900 0.00400
O7 0.01600 0.05300 0.02900 0.00500 0.01200 -0.00600
OXOM 0.01200 0.02100 0.01800 0.01400 0.00600 -0.00200
FXOM 0.01200 0.02100 0.01800 0.01400 0.00600 -0.00200
F 0.02700 0.03000 0.01200 -0.00800 0.01400 0.00000
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
CaMH 0.09570 0.65930 0.19209 0.70000 0.01570
CeMH 0.09570 0.65930 0.19209 0.14000 0.01570
LaMH 0.09570 0.65930 0.19209 0.06000 0.01570
NdMH 0.09570 0.65930 0.19209 0.05000 0.01570
PrMH 0.09570 0.65930 0.19209 0.02000 0.01570
SmMH 0.09570 0.65930 0.19209 0.01000 0.01570
GdMH 0.09570 0.65930 0.19209 0.01000 0.01570
YMH 0.09570 0.65930 0.19209 0.01000 0.01570
CaAP 0.59740 0.66180 0.18970 0.46000 0.01390
NaAP 0.59740 0.66180 0.18970 0.25000 0.01390
SrAP 0.59740 0.66180 0.18970 0.02000 0.01390
CeAP 0.59740 0.66180 0.18970 0.13000 0.01390
LaAP 0.59740 0.66180 0.18970 0.06000 0.01390
NdAP 0.59740 0.66180 0.18970 0.04000 0.01390
PrAP 0.59740 0.66180 0.18970 0.01000 0.01390
SmAP 0.59740 0.66180 0.18970 0.01000 0.01390
GdAP 0.59740 0.66180 0.18970 0.01000 0.01390
YAP 0.59740 0.66180 0.18970 0.01000 0.01390
NbMO1 0.00000 0.00000 0.00000 0.75000 0.02060
TaMO1 0.00000 0.00000 0.00000 0.01000 0.02060
TiMO1 0.00000 0.00000 0.00000 0.24000 0.02060
NaMO2 0.50000 0.00000 0.00000 0.80000 0.04900
CaMO2 0.50000 0.00000 0.00000 0.20000 0.04900
NaMO3 0.74670 0.50050 -0.00030 0.80000 0.03380
CaMO3 0.74670 0.50050 -0.00030 0.20000 0.03380
Sil 0.34660 0.15440 0.14010 1.00000 0.01830
Si2 0.78320 0.15340 0.13833 1.00000 0.00680
O1 0.21910 0.14900 0.06240 1.00000 0.02500
O2 0.83290 0.14160 0.05860 1.00000 0.02100
O3 0.33800 0.39370 0.18380 1.00000 0.01950
O4 0.84550 0.39480 0.18090 1.00000 0.01920
O5 0.33470 0.92970 0.19130 1.00000 0.01390
O6 0.85100 0.93130 0.18940 1.00000 0.01400
O7 0.55510 0.14700 0.11960 1.00000 0.03200
OXOM 0.02020 0.70580 0.06170 0.62000 0.01680
FXOM 0.02020 0.70580 0.06170 0.38000 0.01680
F 0.52070 0.66240 0.06380 1.00000 0.02180