#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016956.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_9016956
loop_
_publ_author_name
'Vereshchagin, O. S.'
'Rozhdestvenskaya, I. V.'
'Frank-Kamenetskaya O V'
'Zolotarev, A. A.'
'Mashkovtsev, R. I.'
_publ_section_title
;
 Crystal chemistry of Cu-bearing tourmalines
 Note: Sample 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1610
_journal_page_last               1616
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Paraiba, Brazil'
_chemical_formula_sum
'Al7.65 B3 Ca0.03 Cu0.348 F0.06 Fe0.03 H6 Li0.75 Mn0.18 Na0.9 O30.8 Si5.7 Zn0.342'
_chemical_name_mineral           Elbaite
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_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                   15.881
_cell_length_b                   15.881
_cell_length_c                   7.112
_cell_formula_units_Z            3
_cell_volume                     1553.381
_database_code_amcsd             0020257
_exptl_crystal_density_diffrn    3.149
_cod_data_source_file            inputs/fixed/downloads/05/05584.cif
_cod_data_source_block           05584
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.9 Ca.03 Al7.65 Li.75 Cu.348 Zn.342 Mn.18 Fe.03 Si5.7 B3 O30.8 F.06 H6'
_cod_database_code               9016956
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 0.23500 0.90000 0.02420
CaX 0.00000 0.00000 0.23500 0.03000 0.02420
AlY 0.12456 0.06228 0.63050 0.50000 0.00810
LiY 0.12456 0.06228 0.63050 0.25000 0.00810
CuY 0.12456 0.06228 0.63050 0.09000 0.00810
ZnY 0.12456 0.06228 0.63050 0.09000 0.00810
MnY 0.12456 0.06228 0.63050 0.06000 0.00810
FeY 0.12456 0.06228 0.63050 0.01000 0.00810
AlZ 0.29773 0.26045 0.61090 0.97500 0.00670
CuZ 0.29773 0.26045 0.61090 0.01300 0.00670
ZnZ 0.29773 0.26045 0.61090 0.01200 0.00670
SiT 0.19208 0.19001 0.00000 0.95000 0.00400
AlT 0.19208 0.19001 0.00000 0.05000 0.00400
B 0.10899 0.21798 0.45640 1.00000 0.00570
O1w 0.00000 0.00000 0.78730 0.80000 0.04700
O2 0.06050 0.12100 0.48930 1.00000 0.01470
O3v 0.26920 0.13460 0.50790 1.00000 0.01100
O4 0.09309 0.18620 0.07230 1.00000 0.00790
O5 0.18610 0.09305 0.09520 1.00000 0.00840
O6 0.19719 0.18614 0.77500 1.00000 0.00670
O7 0.28616 0.28590 0.07960 1.00000 0.00600
O8 0.20945 0.26984 0.44070 1.00000 0.00680
F 0.03570 0.01780 0.79600 0.02000 0.02400
H 0.30500 0.15300 0.39700 1.00000 0.05100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020257
