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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/9/01/46/9014620.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_9014620
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: L22, ordered 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
'Al7.239 B3 Ca0.683 F0.638 Fe0.063 H3.362 Li1.632 Mg0.027 Mn0.036 Na0.247 O30.362 Pb0.006 Si6 Ti0.003'
_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                   15.8306
_cell_length_b                   15.8306
_cell_length_c                   7.0999
_cell_volume                     1540.911
_database_code_amcsd             0018438
_exptl_crystal_density_diffrn    3.070
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Ca.683 Na.247 Pb.006 Ti.003 Al7.239 Fe.063 Mg.027 Mn.036 Li1.632 Si6 B3 F.638 O30.362 H3.362'
_cod_database_code               9014620
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 0.76130 0.68300 0.01350
NaX 0.00000 0.00000 0.76130 0.24700 0.01350
PbX 0.00000 0.00000 0.76130 0.00600 0.01350
TiY 0.06180 0.93820 0.36440 0.00100 0.00930
AlY 0.06180 0.93820 0.36440 0.41300 0.00930
FeY 0.06180 0.93820 0.36440 0.02100 0.00930
MgY 0.06180 0.93820 0.36440 0.00900 0.00930
MnY 0.06180 0.93820 0.36440 0.01200 0.00930
LiY 0.06180 0.93820 0.36440 0.54400 0.00930
AlZ 0.25963 0.29673 0.38811 1.00000 0.00570
SiT 0.19025 0.19212 0.00000 1.00000 0.00454
B 0.89128 0.10872 0.54570 1.00000 0.00660
F(1o) 0.00000 0.00000 0.21210 0.63800 0.04940
O-H(1o) 0.00000 0.00000 0.21210 0.36200 0.04940
O(2o) 0.94016 0.05984 0.51980 1.00000 0.01670
O(3) 0.13446 0.86554 0.48970 1.00000 0.01000
O(4) 0.90789 0.09211 0.92510 1.00000 0.00750
O(5) 0.09201 0.90799 0.90370 1.00000 0.00840
O(6) 0.18584 0.19559 0.22380 1.00000 0.00660
O(7) 0.28535 0.28610 0.91830 1.00000 0.00610
O(8) 0.26992 0.20946 0.55820 1.00000 0.00720
H(3) 0.13070 0.86930 0.62500 1.00000 0.01500
_journal_paper_doi 10.3749/canmin.49.1.63