#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011831.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_9011831
loop_
_publ_author_name
'Camara, F.'
'Ottolini, L.'
'Devouard, B.'
'Garvie, L. A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Sazhinite-(La), Na3LaSi6O15(H2O)2, a new mineral from the
 Aris phonolite, Nambia: description and crystal structure
 Locality: Aris phonolite, Nambia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              405
_journal_page_last               418
_journal_volume                  70
_journal_year                    2006
_chemical_formula_sum
'Ca0.16 Ce0.7 H5.72 La0.82 Na6 Nd0.08 O34.5 Pr0.04 S0.12 Si11.88 Th0.18'
_chemical_name_mineral           Sazhinite-(La)
_space_group_IT_number           25
_symmetry_space_group_name_Hall  'P 2 -2'
_symmetry_space_group_name_H-M   'P m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.415
_cell_length_b                   15.515
_cell_length_c                   7.164
_cell_volume                     824.173
_exptl_crystal_density_diffrn    2.640
_[local]_cod_chemical_formula_sum_orig
'Na6 La.82 Ce.7 Nd.08 Pr.04 Th.18 Ca.16 (Si11.88 S.12) O34.5 H5.72'
_cod_database_code               9011831
_amcsd_database_code             AMCSD#0012176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,y,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
Na1 0.01800 0.03800 0.05100 -0.02200 0.00000 0.00000
Na2 0.05500 0.11200 0.03700 0.00000 -0.02400 0.00000
LaM 0.00900 0.00700 0.00600 -0.00100 0.00000 0.00000
CeM 0.00900 0.00700 0.00600 -0.00100 0.00000 0.00000
NdM 0.00900 0.00700 0.00600 -0.00100 0.00000 0.00000
PrM 0.00900 0.00700 0.00600 -0.00100 0.00000 0.00000
ThM 0.00900 0.00700 0.00600 -0.00100 0.00000 0.00000
CaM 0.00900 0.00700 0.00600 -0.00100 0.00000 0.00000
Si1 0.00600 0.00700 0.00700 -0.00100 -0.00100 0.00200
S1 0.00600 0.00700 0.00700 -0.00100 -0.00100 0.00200
Si2 0.00700 0.00900 0.01500 -0.00100 -0.00100 -0.00200
S2 0.00700 0.00900 0.01500 -0.00100 -0.00100 -0.00200
Si3 0.00600 0.00800 0.00700 0.00000 0.00000 0.00000
S3 0.00600 0.00800 0.00700 0.00000 0.00000 0.00000
Si4 0.00800 0.00900 0.00700 0.00200 0.00000 0.00000
S4 0.00800 0.00900 0.00700 0.00200 0.00000 0.00000
O1 0.01500 0.01200 0.01500 0.00000 0.00300 0.00000
O2 0.02700 0.01900 0.04200 -0.01500 -0.00700 -0.00400
O3 0.01500 0.01500 0.01400 -0.00700 -0.00100 0.00300
O4 0.01400 0.01900 0.01500 -0.00200 -0.00500 0.00800
O5 0.01700 0.03500 0.03600 0.01200 0.01600 -0.00600
O6 0.02200 0.00900 0.01700 0.00000 -0.00200 0.00000
O7 0.02300 0.01600 0.00400 0.00300 0.00000 0.00000
O8 0.02700 0.00800 0.01700 -0.00100 0.00000 0.00000
O9 0.05700 0.01700 0.00900 -0.00200 0.00000 0.00000
O10 0.00100 0.01600 0.02600 0.00500 0.00000 0.00000
O11 0.01000 0.02400 0.02500 0.00500 0.00000 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
Na1 0.50000 0.25500 0.06220 1.00000 0.03600
Na2 0.22090 0.50000 0.92980 1.00000 0.06800
Na3 0.25850 0.07450 0.25530 0.50000 0.03700
LaM 0.00000 0.26020 0.04900 0.41000 0.00700
CeM 0.00000 0.26020 0.04900 0.35000 0.00700
NdM 0.00000 0.26020 0.04900 0.04000 0.00700
PrM 0.00000 0.26020 0.04900 0.02000 0.00700
ThM 0.00000 0.26020 0.04900 0.09000 0.00700
CaM 0.00000 0.26020 0.04900 0.08000 0.00700
Si1 0.29230 0.09880 0.79920 0.99000 0.00700
S1 0.29230 0.09880 0.79920 0.01000 0.00700
Si2 0.29370 0.40180 0.34040 0.99000 0.01100
S2 0.29370 0.40180 0.34040 0.01000 0.01100
Si3 0.00000 0.16610 0.54150 0.99000 0.00700
S3 0.00000 0.16610 0.54150 0.01000 0.00700
Si4 0.00000 0.36090 0.63950 0.99000 0.00800
S4 0.00000 0.36090 0.63950 0.01000 0.00800
O1 0.26140 0.00000 0.86910 1.00000 0.01400
O2 0.24770 0.33570 0.18100 1.00000 0.02900
O3 0.24280 0.16350 0.96060 1.00000 0.01500
O4 0.17690 0.11280 0.60890 1.00000 0.01600
O5 0.17680 0.39150 0.53070 1.00000 0.02900
O6 0.26480 0.50000 0.26350 1.00000 0.01600
O7 0.00000 0.17600 0.32340 1.00000 0.01400
O8 0.00000 0.25560 0.65940 1.00000 0.01700
O9 0.00000 0.39320 0.84840 1.00000 0.02800
O10 0.50000 0.10840 0.73160 1.00000 0.01400
O11 0.50000 0.39360 0.41510 1.00000 0.01900
Wat12 0.50000 0.38730 0.83180 1.00000 0.04000
Wat13 0.00000 0.00000 0.20100 0.50000 0.06600
Wat14 0.42100 0.10680 0.28000 0.50000 0.07400