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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005667.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_9005667
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
'Reznitskii, L.'
_publ_section_title
;
 Crystal chemistry of the dravite-chromdravite series
 Note: Tourmaline TMt6b
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              345
_journal_page_last               352
_journal_paper_doi               10.1127/0935-1221/2004/0016-0345
_journal_volume                  16
_journal_year                    2004
_chemical_compound_source
'Sludyanka crystalline complex, Lake Baikal, Russia'
_chemical_formula_sum
;Al2.364 B3 Ca0.068 Cr4.029 F0.332 Fe0.036 H2.982 K0.017 Mg2.322 Na0.892
 O30.668 Si5.976 Ti0.03 V0.243
;
_chemical_name_mineral           Chromdravite
_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                   16.0377
_cell_length_b                   16.0377
_cell_length_c                   7.3157
_cell_volume                     1629.561
_database_code_amcsd             0007058
_exptl_crystal_density_diffrn    3.270
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Na.892 Ca.068 K.017 Cr4.029 Mg2.322 V.243 Fe.036 Ti.03 Al2.364 Si5.976 B3
 O30.668 F.332 H2.982
;
_cod_database_code               9005667
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 0.22540 0.89200 0.01830
CaX 0.00000 0.00000 0.22540 0.06800 0.01830
KX 0.00000 0.00000 0.22540 0.01700 0.01830
CrY 0.12339 0.06169 0.63757 0.74300 0.00450
MgY 0.12339 0.06169 0.63757 0.15400 0.00450
V3+Y 0.12339 0.06169 0.63757 0.08100 0.00450
Fe2+Y 0.12339 0.06169 0.63757 0.01200 0.00450
Ti4+Y 0.12339 0.06169 0.63757 0.01000 0.00450
AlZ 0.29781 0.26188 0.60891 0.39000 0.00520
MgZ 0.29781 0.26188 0.60891 0.31000 0.00520
CrZ 0.29781 0.26188 0.60891 0.30000 0.00520
SiT 0.19013 0.18840 0.00000 0.99600 0.00460
AlT 0.19013 0.18840 0.00000 0.00400 0.00460
B 0.10992 0.21984 0.45410 1.00000 0.00480
O1W 0.00000 0.00000 0.76510 0.66800 0.00670
F1W 0.00000 0.00000 0.76510 0.33200 0.00670
O2 0.06024 0.12048 0.48930 1.00000 0.00640
O3V 0.25650 0.12825 0.51020 1.00000 0.00970
O4 0.09262 0.18524 0.07200 1.00000 0.01000
O5 0.18260 0.09130 0.09130 1.00000 0.00890
O6 0.19144 0.18221 0.78030 1.00000 0.00740
O7 0.28310 0.28278 0.07340 1.00000 0.00910
O8 0.20752 0.26819 0.43820 1.00000 0.01040
H3V 0.23700 0.11850 0.36000 0.99400 0.14000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007058