#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015211.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_9015211
loop_
_publ_author_name
'Diego Gatta, G.'
'Danisi, R. M.'
'Adamo, I.'
'Meven, M.'
'Diella, V.'
_publ_section_title
;
 A single-crystal neutron and X-ray diffraction study of elbaite
 Note: X-ray data
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              577
_journal_page_last               588
_journal_volume                  39
_journal_year                    2012
_chemical_compound_source
'pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil'
_chemical_formula_sum
'Al7.23 B3 Ca0.06 F0.54 Fe0.42 H3.46 Li1.02 Mg0.06 Mn0.18 Na0.73 O30.46 Si6'
_chemical_name_mineral           Elbaite
_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                   15.8560
_cell_length_b                   15.8560
_cell_length_c                   7.1079
_cell_volume                     1547.602
_database_code_amcsd             0019363
_exptl_crystal_density_diffrn    3.084
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.73 Ca.06 Al7.23 Li1.02 Fe.42 Mn.18 Mg.06 B3 Si6 H3.46 F.54 O30.46'
_cod_database_code               9015211
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX 0.02820 0.02820 0.01750 0.01410 0.00000 0.00000
CaX 0.02820 0.02820 0.01750 0.01410 0.00000 0.00000
AlY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120
LiY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120
FeY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120
MnY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120
MgY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120
AlZ 0.00630 0.00720 0.00380 0.00380 0.00010 0.00040
B 0.00830 0.00790 0.00560 0.00395 -0.00035 -0.00070
SiT 0.00560 0.00520 0.00440 0.00270 -0.00010 -0.00040
F1 0.05500 0.05500 0.01400 0.02750 0.00000 0.00000
O-H1 0.05500 0.05500 0.01400 0.02750 0.00000 0.00000
O2 0.02290 0.00750 0.01300 0.00375 -0.00015 -0.00030
O3 0.02580 0.01130 0.00450 0.01290 -0.00040 -0.00020
O4 0.00760 0.01360 0.00770 0.00680 -0.00045 -0.00090
O5 0.01460 0.00760 0.00720 0.00730 0.00190 0.00950
O6 0.00810 0.00940 0.00510 0.00350 0.00010 -0.00070
O7 0.00710 0.00690 0.00570 0.00200 0.00040 -0.00090
O8 0.00720 0.01060 0.00770 0.00520 0.00060 0.00270
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
NaX 0.00000 0.00000 0.23330 0.73000 0.02460
CaX 0.00000 0.00000 0.23330 0.06000 0.02460
AlY 0.12272 0.06136 0.63228 0.41000 0.00910
LiY 0.12272 0.06136 0.63228 0.34000 0.00910
FeY 0.12272 0.06136 0.63228 0.14000 0.00910
MnY 0.12272 0.06136 0.63228 0.06000 0.00910
MgY 0.12272 0.06136 0.63228 0.02000 0.00910
AlZ 0.29709 0.26031 0.61080 1.00000 0.00560
B 0.10909 0.21818 0.45467 1.00000 0.00730
SiT 0.19190 0.18989 0.00069 1.00000 0.00510
H 0.26400 0.13200 0.37200 1.00000 0.05000
F1 0.00000 0.00000 0.78210 0.54000 0.04200
O-H1 0.00000 0.00000 0.78210 0.46000 0.04200
O2 0.06066 0.12132 0.48774 1.00000 0.01610
O3 0.26594 0.13297 0.50893 1.00000 0.01220
O4 0.09363 0.18726 0.07303 1.00000 0.00900
O5 0.18717 0.09358 0.09526 1.00000 0.00900
O6 0.19591 0.18565 0.77581 1.00000 0.00790
O7 0.28620 0.28612 0.07969 1.00000 0.00730
O8 0.20954 0.27020 0.44055 1.00000 0.00820
_journal_paper_doi 10.1007/s00269-012-0513-0