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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014601.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_9014601
loop_
_publ_author_name
'Aurisicchio, C.'
'Demartin, F.'
'Ottolini, L.'
'Pezzotta, F.'
_publ_section_title
;
 Homogeneous liddicoatite from Madagascar: a possible
 reference material? First EMPA, SIMS and SREF data
 Sample: 1
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              237
_journal_page_last               242
_journal_volume                  11
_journal_year                    1999
_chemical_compound_source        Madagascar
_chemical_formula_sum
'Al7 B3 Ca0.483 F0.327 H3.291 K0.105 Li2 Na0.412 O30.672 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                   15.880
_cell_length_b                   15.880
_cell_length_c                   7.118
_cell_volume                     1554.496
_database_code_amcsd             0006766
_exptl_crystal_density_diffrn    3.002
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'(Ca.483 Na.412 K.105) Li2 Al7 Si6 B3 F.327 O30.672 H3.291'
_cod_database_code               9014601
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 0.23390 0.48300 0.00814
NaX 0.00000 0.00000 0.23390 0.41200 0.00814
KX 0.00000 0.00000 0.23390 0.10500 0.00814
LiY 0.93831 0.06169 0.62890 0.66667 0.00852
AlY 0.93831 0.06169 0.62890 0.33333 0.00852
AlZ 0.29730 0.26033 0.61097 1.00000 0.00590
Si 0.19208 0.19020 -0.00105 1.00000 0.00477
B 0.10932 0.89068 0.45280 1.00000 0.00709
F1 0.98870 0.01130 0.78680 0.10900 0.01570
O1 0.98870 0.01130 0.78680 0.12700 0.01570
O-H1 0.98870 0.01130 0.78680 0.09700 0.01570
O-H1 0.26950 0.13475 0.50850 1.00000 0.01064
O2 0.06062 0.93938 0.47820 1.00000 0.02026
O3 0.09253 0.18506 0.07190 1.00000 0.00925
O4 0.18490 0.09245 0.09380 1.00000 0.00963
O5 0.19663 0.18679 0.77510 1.00000 0.00836
O6 0.28586 0.28578 0.08030 1.00000 0.00722
O7 0.20966 0.27029 0.44090 1.00000 0.00861