#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013794.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_9013794
loop_
_publ_author_name
'Bellezza, M.'
'Merlino, S.'
'Perchiazzi, N.'
_publ_section_title
;Mosandrite: Structural and crystal-chemical relationships with rinkite
 Locality: nepheline syenite pegmatites on Laven Island, Langesundsfjord,
 Norway
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              897
_journal_page_last               908
_journal_paper_doi               10.3749/canmin.47.4.897
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum
'Ca3.58 Ce1.1 F0.9 H2.738 Na0.24 Nb0.04 O17.8 Si4 Ti0.96 Zr0.08'
_chemical_name_mineral           Mosandrite
_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                   7.398
_cell_length_b                   5.595
_cell_length_c                   18.662
_cell_volume                     757.294
_exptl_crystal_density_diffrn    3.408
_cod_original_formula_sum
'(Ti.96 Nb.04) O17.8 Na.24 Ca3.58 Ce1.1 Zr.08 Si4 F.9 H2.738'
_cod_database_code               9013794
loop_
_symmetry_equiv_pos_as_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
TiM1 0.01400 0.04000 0.01500 -0.00300 0.00400 -0.01800
NbM1 0.01400 0.04000 0.01500 -0.00300 0.00400 -0.01800
WatM2 0.02400 0.04400 0.01300 -0.00200 0.00100 -0.00800
NaM2 0.02400 0.04400 0.01300 -0.00200 0.00100 -0.00800
CaM2 0.02400 0.04400 0.01300 -0.00200 0.00100 -0.00800
NaM3 0.02800 0.02100 0.03500 -0.00100 0.00700 0.00500
CaM3 0.02800 0.02100 0.03500 -0.00100 0.00700 0.00500
CeM3 0.02800 0.02100 0.03500 -0.00100 0.00700 0.00500
CaM4 0.01500 0.01400 0.01800 0.00000 0.00300 0.00100
CeM4 0.01500 0.01400 0.01800 0.00000 0.00300 0.00100
ZrM4 0.01500 0.01400 0.01800 0.00000 0.00300 0.00100
CaM5 0.01500 0.01600 0.01900 0.00000 0.00400 0.00200
CeM5 0.01500 0.01600 0.01900 0.00000 0.00400 0.00200
Sil 0.01700 0.01300 0.01200 -0.00100 0.00100 -0.00200
Si2 0.01900 0.01400 0.01000 0.00000 0.00300 0.00000
O1 0.03200 0.04100 0.01700 -0.01100 -0.00900 -0.00200
O2 0.03800 0.03900 0.01700 0.00800 0.01450 -0.00400
O3 0.02700 0.01400 0.02300 -0.00200 0.00800 -0.00500
O4 0.02300 0.01800 0.03000 0.00000 0.00400 -0.00900
O5 0.02700 0.01900 0.02100 -0.00100 0.00600 0.00200
O6 0.02600 0.01200 0.02000 0.00200 0.00400 0.00100
O7 0.01500 0.06500 0.04300 -0.00300 0.01100 -0.00600
OHF1 0.03700 0.05000 0.02000 0.00000 0.00600 0.00000
FF1 0.03700 0.05000 0.02000 0.00000 0.00600 0.00000
WatF2 0.06900 0.04400 0.01700 -0.00400 0.00100 -0.00600
OHF2 0.06900 0.04400 0.01700 -0.00400 0.00100 -0.00600
FF2 0.06900 0.04400 0.01700 -0.00400 0.00100 -0.00600
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
TiM1 0.00000 0.00000 0.00000 0.96000 0.02300
NbM1 0.00000 0.00000 0.00000 0.04000 0.02300
WatM2 0.50000 0.00000 0.00000 0.70000 0.02700
NaM2 0.50000 0.00000 0.00000 0.14000 0.02700
CaM2 0.50000 0.00000 0.00000 0.16000 0.02700
NaM3 0.75070 0.50130 0.00040 0.05000 0.02800
CaM3 0.75070 0.50130 0.00040 0.23000 0.02800
CeM3 0.75070 0.50130 0.00040 0.07000 0.02800
CaM4 0.09440 0.66580 0.19250 0.65000 0.01600
CeM4 0.09440 0.66580 0.19250 0.31000 0.01600
ZrM4 0.09440 0.66580 0.19250 0.04000 0.01600
CaM5 0.59730 0.66460 0.19180 0.83000 0.01600
CeM5 0.59730 0.66460 0.19180 0.17000 0.01600
Sil 0.35040 0.16050 0.13850 1.00000 0.01400
Si2 0.78370 0.15950 0.13650 1.00000 0.01400
O1 0.21350 0.15790 0.06110 1.00000 0.03200
O2 0.83790 0.15040 0.05810 1.00000 0.03000
O3 0.33690 0.39910 0.18500 1.00000 0.02100
O4 0.84640 0.39840 0.18170 1.00000 0.02400
O5 0.33660 0.93260 0.19030 1.00000 0.02200
O6 0.85210 0.93370 0.18860 1.00000 0.01900
O7 0.55690 0.15430 0.11890 1.00000 0.04000
O-HF1 0.03110 0.69580 0.06230 0.65000 0.03600
FF1 0.03110 0.69580 0.06230 0.35000 0.03600
WatF2 0.52950 0.66590 0.06110 0.46000 0.04300
O-HF2 0.52950 0.66590 0.06110 0.44000 0.04300
FF2 0.52950 0.66590 0.06110 0.10000 0.04300