#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010550.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_9010550
loop_
_publ_author_name
'Johnsen, O.'
'Grice, J. D.'
_publ_section_title
;
 The crystal chemistry of the eudialyte group
 Locality: Kipawa alkaline complex, Villedieu township, Temiscaminque County, Quebec, Canada
 Sample: #7
 Note: additional sites with low but unreported occupancies excluded
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              865
_journal_page_last               891
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum
'Ca8.04 Ce0.15 Cl0.972 Fe1.53 H1.036 K0.18 La0.09 Mn0.72 Na11.82 Nb0.288 O75.776 Si25.708 Y0.66 Zr3'
_chemical_name_mineral           Eudialyte
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   14.256
_cell_length_b                   14.256
_cell_length_c                   30.351
_cell_volume                     5341.940
_exptl_crystal_density_diffrn    2.880
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig
'Ca8.04 Y.66 Ce.15 La.09 Fe1.53 Mn.72 Si25.708 Nb.288 Na11.82 K.18 Zr3 O75.776 Cl.972 H1.036'
_cod_original_cell_volume        5341.939
_cod_database_code               9010550
_amcsd_database_code             AMCSD#0005573
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
CaM1 0.00000 0.73890 0.50000 0.85000 0.01000
YM1 0.00000 0.73890 0.50000 0.11000 0.01000
CeM1 0.00000 0.73890 0.50000 0.02500 0.01000
LaM1 0.00000 0.73890 0.50000 0.01500 0.01000
FeM24 0.00000 0.50000 0.50000 0.51000 0.06000
MnM24 0.00000 0.50000 0.50000 0.10000 0.06000
MnM25 -0.05030 0.47490 0.49770 0.07000 0.02000
SiM3 0.00000 0.00000 0.12300 0.50000 0.04000
NbM3 0.00000 0.00000 0.12300 0.08500 0.04000
SiM3a 0.03620 0.01810 0.11530 0.04800 0.04000
NbM3a 0.03620 0.01810 0.11530 0.00800 0.04000
Si7 0.00000 0.00000 0.07790 0.21000 0.01000
NbSi7 0.00000 0.00000 0.07790 0.03500 0.01000
Na1a 0.22600 -0.22600 0.01090 0.49000 0.04000
Na1b 0.25220 -0.25220 -0.00350 0.49000 0.04000
Na4 0.56410 -0.56410 0.11800 0.48000 0.05000
CaNa4 0.56410 -0.56410 0.11800 0.49000 0.05000
KNa4 0.56410 -0.56410 0.11800 0.03000 0.05000
Na5 -0.07290 0.07290 0.01240 0.51000 0.10000
Zr 0.50000 0.50000 0.00000 1.00000 0.01000
Si1 0.40360 -0.40360 0.08450 1.00000 0.01000
Si3 0.12500 -0.12500 0.09100 1.00000 0.01000
Si5 0.34070 0.27760 0.07000 1.00000 0.01000
O1 0.27140 -0.27140 0.08860 1.00000 0.02000
O2 0.44670 -0.44670 0.12320 1.00000 0.02000
O3 0.42840 -0.42840 0.03570 1.00000 0.03000
O7 0.23360 0.28860 0.06030 1.00000 0.03000
O8 0.15190 -0.15190 0.13840 1.00000 0.02000
O9 0.06030 -0.06030 0.09240 1.00000 0.05000
O13 0.43620 0.36360 0.03950 1.00000 0.03000
O14 0.37120 0.29640 0.12110 1.00000 0.02000
O15 0.84330 -0.84330 0.05370 1.00000 0.02000
O19 0.05990 -0.05990 0.83870 0.33000 0.06000
O20 0.00000 0.00000 0.02570 0.38000 0.02000
ClX1a 0.00000 0.00000 0.73960 0.08100 0.07000
O-HX1a 0.00000 0.00000 0.73960 0.08600 0.07000
ClX1b 0.04830 -0.04830 0.74580 0.02700 0.07000
O-HX1b 0.04830 -0.04830 0.74580 0.02900 0.07000
ClX1c 0.05180 -0.05180 0.79360 0.02700 0.07000
O-HX1c 0.05180 -0.05180 0.79360 0.02900 0.07000
ClX1d 0.00000 0.00000 0.80930 0.08100 0.07000
O-HX1d 0.00000 0.00000 0.80930 0.08600 0.07000
ClX1e 0.00000 0.00000 0.69110 0.08100 0.07000
O-HX1e 0.00000 0.00000 0.69110 0.08600 0.07000
ClX1f 0.00000 0.00000 0.77510 0.08100 0.07000
O-HX1f 0.00000 0.00000 0.77510 0.08600 0.07000