#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010548.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_9010548
loop_
_publ_author_name
'Johnsen, O.'
'Grice, J. D.'
_publ_section_title
;
 The crystal chemistry of the eudialyte group
 Locality: Mont Saint-Hilaire, Rouville County, Quebec, Canada
 Sample: #5
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              865
_journal_page_last               891
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum
'Ca1.77 Ce1.08 Cl0.721 Fe1.425 H8.17 K0.195 La0.63 Mn3.72 Na13.59 Nb0.93 Nd0.33 O76.769 Pr0.09 Si25 Y0.24 Zr3.18'
_chemical_name_mineral           Oneillite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   14.2084
_cell_length_b                   14.2084
_cell_length_c                   29.959
_cell_volume                     5237.792
_[local]_cod_data_source_file    05141.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'R 3'
_[local]_cod_chemical_formula_sum_orig
'Mn3.72 Y.24 Ca1.77 Ce1.08 La.63 Nd.33 Na13.59 Fe1.425 Zr3.18 Nb.93 Si25 Pr.09 K.195 O76.769 Cl.721 H8.17'
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
-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
MnM1a 0.39370 0.06400 0.83280 0.92000 0.01200
YM1a 0.39370 0.06400 0.83280 0.08000 0.01200
CaM1b 0.42140 0.33280 0.83250 0.59000 0.01700
CeM1b 0.42140 0.33280 0.83250 0.10000 0.01700
LaM1b 0.42140 0.33280 0.83250 0.06000 0.01700
NdM1b 0.42140 0.33280 0.83250 0.03000 0.01700
NaM1b 0.42140 0.33280 0.83250 0.22000 0.01700
FeM25 0.17410 0.81080 0.83020 0.38000 0.01300
MnM25 0.17410 0.81080 0.83020 0.32000 0.01300
ZrM25 0.17410 0.81080 0.83020 0.08000 0.01300
FeM24 0.14350 0.83550 0.83470 0.09500 0.02300
NbM3 0.00000 0.00000 0.12930 0.87000 0.01200
Si7 0.00000 0.00000 0.92050 0.80000 0.01000
Si7a 0.00000 0.00000 0.87280 0.20000 0.02600
Na1a 0.74000 0.24900 0.00350 0.46500 0.04600
Na1b 0.77080 0.21960 0.98630 0.46500 0.03000
Na2 0.55440 0.43230 0.67600 1.00000 0.04400
Na3 0.89840 0.10380 0.78800 0.94000 0.06400
CeNa3 0.89840 0.10380 0.78800 0.03000 0.06400
LaNa3 0.89840 0.10380 0.78800 0.02000 0.06400
NdNa3 0.89840 0.10380 0.78800 0.01000 0.06400
Na4 0.44050 0.56960 0.88000 0.48000 0.01400
CeNa4 0.44050 0.56960 0.88000 0.23000 0.01400
LaNa4 0.44050 0.56960 0.88000 0.13000 0.01400
NdNa4 0.44050 0.56960 0.88000 0.07000 0.01400
PrNa4 0.44050 0.56960 0.88000 0.03000 0.01400
KNa4 0.44050 0.56960 0.88000 0.06500 0.01400
Na5 0.27380 0.75150 0.68520 0.96000 0.05500
Zr 0.51190 0.50520 0.00000 0.98000 0.00900
Nb 0.51190 0.50520 0.00000 0.02000 0.00900
Si1 0.74870 0.27480 0.75180 1.00000 0.01100
Si2 0.60920 0.41580 0.91200 1.00000 0.01300
Si3 0.46190 0.54120 0.75540 1.00000 0.01200
Si4 0.87510 0.12120 0.90730 1.00000 0.01300
Si5a 0.06110 0.32580 0.73700 1.00000 0.01000
Si5b 0.04860 0.72500 0.73700 1.00000 0.01100
Si6a 0.26670 -0.06730 0.92990 1.00000 0.01100
Si6b 0.05610 0.71340 0.93050 1.00000 0.01000
O1 0.59840 0.38800 0.75400 1.00000 0.02100
O2 0.79700 0.24100 0.79170 1.00000 0.02100
O3 0.77940 0.24830 0.70280 1.00000 0.02400
O4 0.71500 0.25930 0.90520 1.00000 0.02000
O5 0.56810 0.46900 0.87550 1.00000 0.02900
O6 0.92320 0.10500 0.62930 1.00000 0.02200
O7a 0.38440 -0.04380 0.72480 1.00000 0.01700
O7b 0.39700 0.42740 0.72690 1.00000 0.01900
O8 0.49280 0.52390 0.80470 1.00000 0.02100
O9 0.39270 0.60080 0.75070 1.00000 0.02600
O10a 0.25920 0.04180 0.94040 1.00000 0.02600
O10b -0.06050 0.70550 0.93930 1.00000 0.01400
O11 0.85260 0.16280 0.86140 1.00000 0.01900
O12 0.91780 0.03590 0.89860 1.00000 0.02300
O13a 0.71110 0.10810 0.62520 1.00000 0.02300
O13b 0.35920 -0.06710 0.95990 1.00000 0.02500
O14a 0.28620 0.92270 0.87740 1.00000 0.01400
O14b 0.06890 0.69350 0.87850 1.00000 0.01700
O15 0.15260 0.83410 0.94750 1.00000 0.01900
O16a 0.25590 0.22510 0.70460 1.00000 0.02000
O16b -0.02110 0.22360 0.70740 1.00000 0.01800
O17a 0.04480 0.29800 0.78910 1.00000 0.01800
O17b 0.03500 0.73690 0.78920 1.00000 0.01900
O18 0.17340 0.81330 0.72180 1.00000 0.01600
O19 0.26520 0.72760 0.83080 0.90000 0.02500
O20 0.00000 0.00000 0.97330 0.80000 0.01400
ClX1a 0.00000 0.00000 0.26600 0.14000 0.03000
O-HX1a 0.00000 0.00000 0.26600 0.19000 0.03000
ClX1b -0.05080 0.05060 0.25970 0.04700 0.03000
O-HX1b -0.05080 0.05060 0.25970 0.06300 0.03000
ClX1c 0.00000 0.00000 0.21530 0.14000 0.03000
O-HX1c 0.00000 0.00000 0.21530 0.19000 0.03000
ClX2a 0.00000 0.00000 0.75430 0.07500 0.03000
O-HX2a 0.00000 0.00000 0.75430 0.17500 0.03000
ClX2b 0.00000 0.00000 0.78970 0.07500 0.03000
O-HX2b 0.00000 0.00000 0.78970 0.17500 0.03000
ClX2c 0.00000 0.00000 0.71170 0.07500 0.03000
O-HX2c 0.00000 0.00000 0.71170 0.17500 0.03000
ClX2d 0.00000 0.00000 0.82190 0.07500 0.03000
O-HX2d 0.00000 0.00000 0.82190 0.17500 0.03000