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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014552.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_9014552
loop_
_publ_author_name
'Camara, F.'
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;
 From structure topology to chemical composition. XII. Titanium silicates:
 the crystal chemistry of rinkite, Na2Ca4REETi(Si2O7)2OF3
 Note: sample 3471
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2755
_journal_page_last               2774
_journal_paper_doi               10.1180/minmag.2011.075.6.2755
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Takhtarvumchorr Mt., Khibiny, Kola, Russia'
_chemical_formula_sum
'Ba0.02 Ca3.78 Ce0.36 F2.98 Gd0.02 La0.12 Mn0.02 Na2.04 Nb0.14 Nd0.18 O15.02 Pr0.04 Si4 Sm0.02 Sr0.24 Ti0.85 Y0.06 Zr0.01'
_chemical_name_mineral           Rinkite
_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                 101.424
_cell_angle_gamma                90
_cell_length_a                   7.424
_cell_length_b                   5.7083
_cell_length_c                   18.941
_cell_volume                     786.787
_database_code_amcsd             0018565
_exptl_crystal_density_diffrn    3.366
_cod_original_formula_sum
'Ca3.78 Gd.02 Sm.02 Nd.18 Pr.04 Ce.36 La.12 Y.06 Sr.24 Ba.02 (Ti.85 Nb.14 Zr.01) Na2.04 Mn.02 Si4 O15.02 F2.98'
_cod_database_code               9014552
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_occupancy
_atom_site_U_iso_or_equiv
CaMH 0.09346 0.66259 0.19128 0.69000 0.02050
GdMH 0.09346 0.66259 0.19128 0.01000 0.02050
SmMH 0.09346 0.66259 0.19128 0.01000 0.02050
NdMH 0.09346 0.66259 0.19128 0.06000 0.02050
PrMH 0.09346 0.66259 0.19128 0.01000 0.02050
CeMH 0.09346 0.66259 0.19128 0.12000 0.02050
LaMH 0.09346 0.66259 0.19128 0.04000 0.02050
YMH 0.09346 0.66259 0.19128 0.02000 0.02050
CaAP 0.59697 0.66591 0.19049 0.74000 0.02230
SrAP 0.59697 0.66591 0.19049 0.12000 0.02230
BaAP 0.59697 0.66591 0.19049 0.01000 0.02230
NdAP 0.59697 0.66591 0.19049 0.03000 0.02230
PrAP 0.59697 0.66591 0.19049 0.01000 0.02230
CeAP 0.59697 0.66591 0.19049 0.06000 0.02230
LaAP 0.59697 0.66591 0.19049 0.02000 0.02230
YAP 0.59697 0.66591 0.19049 0.01000 0.02230
TiMO(1) 0.00000 0.00000 0.00000 0.85000 0.02690
NbMO(1) 0.00000 0.00000 0.00000 0.14000 0.02690
ZrMO(1) 0.00000 0.00000 0.00000 0.01000 0.02690
NaMO(2) 0.50000 0.00000 0.00000 1.00000 0.02290
NaMO(3).75492 0.00000 0.50090 0.00095 0.52000 0.03880
CaMO(3).75492 0.00000 0.50090 0.00095 0.46000 0.03880
MnMO(3).75492 0.00000 0.50090 0.00095 0.01000 0.03880
Si(1) 0.35087 0.15600 0.13998 1.00000 0.01750
Si(2) 0.78416 0.15540 0.13773 1.00000 0.01740
O(1) 0.21800 0.14960 0.06081 1.00000 0.03110
O(2) 0.83130 0.14020 0.05808 1.00000 0.02910
O(3) 0.33760 0.39770 0.18270 1.00000 0.03170
O(4) 0.84310 0.39950 0.17790 1.00000 0.03780
O(5) 0.33360 0.93490 0.19092 1.00000 0.02920
O(6) 0.85590 0.93840 0.19034 1.00000 0.02900
O(7) 0.55790 0.14030 0.12090 1.00000 0.03780
OXOM 0.03130 0.70410 0.06004 0.51000 0.03540
FXOM 0.03130 0.70410 0.06004 0.49000 0.03540
FXOA 0.52960 0.65750 0.06120 1.00000 0.04690