#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015770.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_9015770
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: neutron data
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              577
_journal_page_last               588
_journal_paper_doi               10.1007/s00269-012-0513-0
_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             0019364
_exptl_crystal_density_diffrn    3.084
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'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               9015770
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
H 0.04100 0.02600 0.01200 0.02050 0.00200 0.00100
F1 0.07400 0.07400 0.01100 0.03520 0.00000 0.00000
O-H1 0.07400 0.07400 0.01100 0.03520 0.00000 0.00000
O2 0.02000 0.00500 0.01200 0.00250 0.00050 0.00100
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 0.23560 0.73000 0.01800
CaX 0.00000 0.00000 0.23560 0.06000 0.01800
AlY 0.12450 0.06225 0.63100 0.41000 0.00400
LiY 0.12450 0.06225 0.63100 0.34000 0.00400
FeY 0.12450 0.06225 0.63100 0.14000 0.00400
MnY 0.12450 0.06225 0.63100 0.06000 0.00400
MgY 0.12450 0.06225 0.63100 0.02000 0.00400
AlZ 0.29730 0.26010 0.61170 1.00000 0.00430
B 0.10929 0.21858 0.45410 1.00000 0.00420
SiT 0.19180 0.19000 0.00040 1.00000 0.00210
H 0.26240 0.13120 0.37340 1.00000 0.02400
F1 0.00000 0.00000 0.78290 0.54000 0.05300
O-H1 0.00000 0.00000 0.78290 0.46000 0.05300
O2 0.06060 0.12120 0.48430 1.00000 0.01400
O3 0.26900 0.13450 0.50840 1.00000 0.00820
O4 0.09298 0.18596 0.07260 1.00000 0.00710
O5 0.18660 0.09330 0.09460 1.00000 0.00690
O6 0.19640 0.18610 0.77560 1.00000 0.00440
O7 0.28620 0.28580 0.07990 1.00000 0.00410
O8 0.21000 0.27100 0.44140 1.00000 0.00510