#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016955.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_9016955
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 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1610
_journal_page_last               1616
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al8.34 B3 Cu1.26 H3 Na0.86 O31 Si5.4'
_chemical_name_mineral           Olenite
_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                   7.0910
_cell_formula_units_Z            3
_cell_volume                     1540.808
_database_code_amcsd             0020256
_exptl_crystal_density_diffrn    3.259
_cod_data_source_file            inputs/fixed/downloads/05/05583.cif
_cod_data_source_block           05583
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.86 Al8.34 Cu1.26 Si5.4 B3 O31 H3'
_cod_database_code               9016955
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 0.21860 0.86000 0.02320
AlY 0.12342 0.06171 0.63470 0.62000 0.00730
CuY 0.12342 0.06171 0.63470 0.38000 0.00730
AlZ 0.29747 0.26001 0.60550 0.98000 0.00530
CuZ 0.29747 0.26001 0.60550 0.02000 0.00530
SiT 0.19206 0.18989 0.00000 0.90000 0.00440
AlT 0.19206 0.18989 0.00000 0.10000 0.00440
B 0.10920 0.21840 0.45250 1.00000 0.00410
O1w 0.00000 0.00000 0.77200 1.00000 0.03200
O2 0.05990 0.11980 0.49220 1.00000 0.00690
O3v 0.26300 0.13150 0.50590 1.00000 0.01650
O4 0.09430 0.18860 0.07380 1.00000 0.01090
O5 0.18690 0.09350 0.09750 1.00000 0.01070
O6 0.19550 0.18360 0.77200 1.00000 0.00640
O7 0.28770 0.28670 0.07460 1.00000 0.00660
O8 0.20870 0.26870 0.43520 1.00000 0.00590
H 0.27600 0.13800 0.42800 1.00000 0.05200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020256
