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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/9/01/56/9015603.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_9015603
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: L17, 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
'Al7.296 B3 Ca0.645 F0.714 Fe0.009 H3.285 Li1.557 Mn0.03 Na0.282 O30.285 Pb0.009 Si6 Ti0.006'
_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                   15.8337
_cell_length_b                   15.8337
_cell_length_c                   7.1023
_cell_volume                     1542.036
_database_code_amcsd             0018429
_exptl_crystal_density_diffrn    3.058
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Ca.645 Na.282 Pb.009 Ti.006 Al7.296 Fe.009 Mn.03 Li1.557 Si6 B3 F.714 O30.285 H3.285'
_cod_database_code               9015603
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 0.76167 0.64500 0.01480
NaX 0.00000 0.00000 0.76167 0.28200 0.01480
PbX 0.00000 0.00000 0.76167 0.00900 0.01480
TiY 0.06183 0.93817 0.36458 0.00200 0.01100
AlY 0.06183 0.93817 0.36458 0.43200 0.01100
FeY 0.06183 0.93817 0.36458 0.00300 0.01100
MnY 0.06183 0.93817 0.36458 0.01000 0.01100
LiY 0.06183 0.93817 0.36458 0.51900 0.01100
AlZ 0.25965 0.29678 0.38821 1.00000 0.00616
SiT 0.19020 0.19211 0.00000 1.00000 0.00530
B 0.89120 0.10880 0.54440 1.00000 0.00710
F(1d) 0.01108 0.02220 0.21200 0.23800 0.01500
O-H(1d) 0.01108 0.02220 0.21200 0.09500 0.01500
O(2d) 0.93110 0.05110 0.51870 0.50000 0.00910
O(3) 0.13461 0.86539 0.48990 1.00000 0.01060
O(4) 0.90785 0.09215 0.92530 1.00000 0.00840
O(5) 0.09199 0.90801 0.90390 1.00000 0.00880
O(6) 0.18605 0.19576 0.22368 1.00000 0.00720
O(7) 0.28538 0.28594 0.91839 1.00000 0.00614
O(8) 0.26986 0.20952 0.55796 1.00000 0.00740
H(3) 0.13200 0.86800 0.62200 1.00000 0.01500
_journal_paper_doi 10.3749/canmin.49.1.63