#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004285
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
loop_
_publ_author_name
'Burns P C'
'MacDonald D J'
'Hawthorne F C'
_publ_section_title
;
 The crystal chemistry of manganese-bearing elbaite
 Sample: T15, split atom model
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              31
_journal_page_last               41
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum
'Ca.08 Na.7 Al7.32 Fe.3 Mn.15 Li1.23 Si6 B3 F.66 O30.3 H9'
_chemical_name_mineral           Elbaite
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.802
_cell_length_b                   15.802
_cell_length_c                   7.121
_cell_volume                     1539.911
loop_
_symmetry_equiv_pos_as_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 0.08000 0.02150
NaX 0.00000 0.00000 0.84080 0.70000 0.02150
AlY 0.06178 0.93822 0.44720 0.44000 0.01140
FeY 0.06178 0.93822 0.44720 0.10000 0.01140
MnY 0.06178 0.93822 0.44720 0.05000 0.01140
LiY 0.06178 0.93822 0.44720 0.41000 0.01140
AlZ 0.26043 0.29727 0.46620 1.00000 0.00570
Si 0.18991 0.19188 0.07710 1.00000 0.00500
B 0.89068 0.10932 0.62210 1.00000 0.00670
F1 0.00970 0.00000 0.29540 0.11000 0.03680
O-H1 0.00970 0.00000 0.29540 0.05000 0.03680
O2 0.94770 0.06930 0.59140 0.50000 0.01710
O-H3 0.13356 0.86644 0.56850 1.00000 0.01160
O4 0.90653 0.09347 0.00470 1.00000 0.00840
O5 0.09344 0.90656 -0.01800 1.00000 0.00890
O6 0.18615 0.19628 0.30150 1.00000 0.00800
O7 0.28598 0.28594 -0.00290 1.00000 0.00680
O8 0.27039 0.20979 0.63650 1.00000 0.00780