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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/9/01/65/9016583.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_9016583
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: L28, 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
'Al7.203 B3 Ca0.63 F0.69 Fe0.123 H3.309 Li1.524 Mg0.069 Mn0.069 Na0.338 O30.309 Pb0.007 Si6 Ti0.012'
_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                   15.8404
_cell_length_b                   15.8404
_cell_length_c                   7.1039
_cell_volume                     1543.689
_database_code_amcsd             0018451
_exptl_crystal_density_diffrn    3.081
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Ca.63 Na.338 Pb.007 Ti.012 Al7.203 Fe.123 Mg.069 Mn.069 Li1.524 Si6 B3 F.69 O30.309 H3.309'
_cod_database_code               9016583
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 0.76133 0.63000 0.01530
NaX 0.00000 0.00000 0.76133 0.33800 0.01530
PbX 0.00000 0.00000 0.76133 0.00700 0.01530
TiY 0.06210 0.93790 0.36663 0.00400 0.01040
AlY 0.06210 0.93790 0.36663 0.40100 0.01040
FeY 0.06210 0.93790 0.36663 0.04100 0.01040
MgY 0.06210 0.93790 0.36663 0.02300 0.01040
MnY 0.06210 0.93790 0.36663 0.02300 0.01040
LiY 0.06210 0.93790 0.36663 0.50800 0.01040
AlZ 0.25975 0.29691 0.38799 1.00000 0.00619
SiT 0.19019 0.19212 0.00000 1.00000 0.00504
B 0.89101 0.10899 0.54480 1.00000 0.00670
F(1d) 0.01123 0.02250 0.21200 0.23000 0.01440
O-H(1d) 0.01123 0.02250 0.21200 0.10300 0.01440
O(2d) 0.93090 0.05100 0.51980 0.50000 0.00860
O(3) 0.13473 0.86527 0.48970 1.00000 0.01020
O(4) 0.90788 0.09212 0.92570 1.00000 0.00840
O(5) 0.09206 0.90794 0.90440 1.00000 0.00820
O(6) 0.18633 0.19591 0.22364 1.00000 0.00710
O(7) 0.28542 0.28587 0.91841 1.00000 0.00608
O(8) 0.26994 0.20957 0.55782 1.00000 0.00760
H(3) 0.13390 0.86610 0.62500 1.00000 0.01500
_journal_paper_doi 10.3749/canmin.49.1.63