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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014381.cif $
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#
# 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_9014381
loop_
_publ_author_name
'Lussier, A. J.'
'Abdu, Y.'
'Hawthorne, F. C.'
'Michaelis, V. K.'
'Aguiar, P. M.'
'Kroeker, S.'
_publ_section_title
;
 Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar.
 I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy
 Sample: L2, disordered model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               88
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Anjanabonoina, central Madagascar'
_chemical_formula_sum
'Al7.194 B3 Ca0.563 F0.693 Fe0.015 H3.306 Li1.461 Mn0.33 Na0.354 O30.306 Pb0.026 Si6'
_chemical_name_mineral           Fluor-liddicoatite
_space_group_IT_number           160
_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                   15.8529
_cell_length_b                   15.8529
_cell_length_c                   7.1101
_cell_volume                     1547.475
_database_code_amcsd             0018409
_exptl_crystal_density_diffrn    3.096
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Ca.563 Na.354 Pb.026 Al7.194 Fe.015 Mn.33 Li1.461 Si6 B3 F.693 O30.306 H3.306'
_cod_database_code               9014381
loop_
_space_group_symop_operation_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
-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
CaX 0.00000 0.00000 0.76028 0.56300 0.01570
NaX 0.00000 0.00000 0.76028 0.35400 0.01570
PbX 0.00000 0.00000 0.76028 0.02600 0.01570
AlY 0.06195 0.93805 0.36814 0.39800 0.01170
FeY 0.06195 0.93805 0.36814 0.00500 0.01170
MnY 0.06195 0.93805 0.36814 0.11000 0.01170
LiY 0.06195 0.93805 0.36814 0.48700 0.01170
AlZ 0.25992 0.29700 0.38782 1.00000 0.00640
SiT 0.19020 0.19215 0.00000 1.00000 0.00507
B 0.89089 0.10911 0.54510 1.00000 0.00680
F(1d) 0.01152 0.02300 0.21180 0.23100 0.01400
O-H(1d) 0.01152 0.02300 0.21180 0.10200 0.01400
O(2d) 0.93040 0.05050 0.51970 0.50000 0.01020
O(3) 0.13490 0.86510 0.48930 1.00000 0.01020
O(4) 0.90773 0.09227 0.92630 1.00000 0.00810
O(5) 0.09213 0.90787 0.90470 1.00000 0.00860
O(6) 0.18644 0.19624 0.22358 1.00000 0.00740
O(7) 0.28547 0.28581 0.91820 1.00000 0.00630
O(8) 0.27016 0.20953 0.55771 1.00000 0.00770
H(3) 0.13000 0.87000 0.62560 1.00000 0.01500
_journal_paper_doi 10.3749/canmin.49.1.63