#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016957.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_9016957
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 3
;
_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
'Al7.74 B3 Ca0.09 Cu0.18 F0.06 H3 Li1.08 Mn0.3 Na0.65 O30.82 Si5.7'
_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                   15.840
_cell_length_b                   15.840
_cell_length_c                   7.1028
_cell_formula_units_Z            3
_cell_volume                     1543.372
_database_code_amcsd             0020258
_exptl_crystal_density_diffrn    3.075
_cod_data_source_file            inputs/fixed/downloads/05/05585.cif
_cod_data_source_block           05585
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.65 Ca.09 Al7.74 Li1.08 Mn.3 Cu.18 Si5.7 B3 O30.82 F.06 H3'
_cod_database_code               9016957
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 0.23480 0.65000 0.01900
CaX 0.00000 0.00000 0.23480 0.09000 0.01900
AlY 0.12340 0.06170 0.63320 0.54000 0.00650
LiY 0.12340 0.06170 0.63320 0.36000 0.00650
MnY 0.12340 0.06170 0.63320 0.10000 0.00650
AlZ 0.29688 0.26004 0.60950 0.97000 0.00570
CuZ 0.29688 0.26004 0.60950 0.03000 0.00570
SiT 0.19197 0.18979 0.00000 0.95000 0.00330
AlT 0.19197 0.18979 0.00000 0.05000 0.00330
B 0.10910 0.21820 0.45450 1.00000 0.00450
O1w 0.00000 0.00000 0.77730 0.82000 0.02700
O2 0.06033 0.12070 0.48870 1.00000 0.01330
O3v 0.26530 0.13260 0.50780 1.00000 0.01100
O4 0.09370 0.18740 0.07330 1.00000 0.00730
O5 0.18710 0.09350 0.09560 1.00000 0.00710
O6 0.19550 0.18480 0.77430 1.00000 0.00600
O7 0.28650 0.28600 0.07850 1.00000 0.00510
O8 0.20940 0.26970 0.43860 1.00000 0.00590
F 0.03000 0.01500 0.79900 0.02000 0.03600
H 0.26290 0.13150 0.39960 1.00000 0.09100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020258
