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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004287.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_9004287
loop_
_publ_author_name
'Burns, P. C.'
'MacDonald, D. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal chemistry of manganese-bearing elbaite
 Sample: SD, split atom model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              31
_journal_page_last               41
_journal_volume                  32
_journal_year                    1994
_chemical_compound_source        'San Diego mine'
_chemical_formula_sum
'Al7.74 B3 Ca0.17 F0.48 H3.48 Li1.35 Mn0.03 Na0.49 O30.48 Si5.88'
_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                   15.854
_cell_length_b                   15.854
_cell_length_c                   7.106
_cell_volume                     1546.798
_database_code_amcsd             0005360
_exptl_crystal_density_diffrn    3.014
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.17 Na.49 Al7.74 Mn.03 Li1.35 Si5.88 B3 F.48 O30.48 H3.48'
_cod_database_code               9004287
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 0.84080 0.17000 0.01660
NaX 0.00000 0.00000 0.84080 0.49000 0.01660
AlY 0.06161 0.93839 0.44150 0.54000 0.00950
MnY 0.06161 0.93839 0.44150 0.01000 0.00950
LiY 0.06161 0.93839 0.44150 0.45000 0.00950
AlZ 0.26006 0.29682 0.46620 1.00000 0.00610
Si 0.18988 0.19193 0.07580 0.98000 0.00500
Al 0.18988 0.19193 0.07580 0.02000 0.00500
B 0.89110 0.10890 0.62220 1.00000 0.00660
F1 0.00770 0.00000 0.29550 0.08000 0.02630
O-H1 0.00770 0.00000 0.29550 0.08000 0.02630
O2 0.94740 0.06810 0.58860 0.50000 0.01550
O-H3 0.13256 0.86744 0.56840 1.00000 0.01280
O4 0.90642 0.09358 0.00270 1.00000 0.00940
O5 0.09339 0.90661 -0.02000 1.00000 0.00990
O6 0.18490 0.19516 0.30160 1.00000 0.00790
O7 0.28614 0.28646 -0.00300 1.00000 0.00660
O8 0.27000 0.20951 0.63670 1.00000 0.00770