#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015090.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_9015090
loop_
_publ_author_name
'Grice, J. D.'
'Ercit, T. S.'
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Elbaite 55224
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              245
_journal_page_last               266
_journal_volume                  165
_journal_year                    1993
_chemical_compound_source        'Minas Gerais, Brazil'
_chemical_formula_sum
'Al7.53 B3.18 Ca0.03 F0.63 Fe0.03 H3.33 Li1.02 Mn0.39 Na0.66 O30.36 Si5.82'
_chemical_name_mineral           Fluor-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                   15.846
_cell_length_b                   15.846
_cell_length_c                   7.119
_cell_volume                     1548.064
_database_code_amcsd             0018794
_exptl_crystal_density_diffrn    3.053
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.66 Ca.03 Al7.53 Li1.02 Mn.39 Fe.03 Si5.82 B3.18 F.63 O30.36 H3.33'
_cod_database_code               9015090
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
NaX 0.00000 0.00000 0.23390 0.66000 0.02520
CaX 0.00000 0.00000 0.23390 0.03000 0.02520
AlY 0.93857 0.06143 0.62980 0.51000 0.00960
LiY 0.93857 0.06143 0.62980 0.34000 0.00960
MnY 0.93857 0.06143 0.62980 0.13000 0.00960
FeY 0.93857 0.06143 0.62980 0.01000 0.00960
AlZ 0.29710 0.26043 0.61060 1.00000 0.00650
SiT 0.19196 0.18989 0.00000 0.97000 0.00540
BT 0.19196 0.18989 0.00000 0.03000 0.00540
B 0.10930 0.89070 0.45410 1.00000 0.00740
F1 -0.00950 0.00950 0.78180 0.21000 0.00740
O-H1 -0.00950 0.00950 0.78180 0.11000 0.00740
O1 -0.00950 0.00950 0.78180 0.01000 0.00740
O2 0.06088 0.93912 0.48560 1.00000 0.01710
O3 0.26680 0.13340 0.50950 1.00000 0.01240
O4 0.09335 0.18670 0.07110 1.00000 0.00930
O5 0.18708 0.09354 0.09410 1.00000 0.00980
O6 0.19650 0.18620 0.77420 1.00000 0.00830
O7 0.28620 0.28600 0.07890 1.00000 0.00740
O8 0.20970 0.27030 0.44010 1.00000 0.00870
H3 0.26600 0.13300 0.41700 1.00000 0.00200