#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016908.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_9016908
loop_
_publ_author_name
'Bosi, F.'
'Reznitskii, L.'
'Sklyarov, E. V.'
_publ_section_title
;
 Oxy-vanadium-dravite, NaV3(V4Mg2)(Si6O18)(BO3)3(OH)3O:
 Crystal structure and redefinition of the "vanadium-dravite" tourmaline
;
_journal_name_full               'American Mineralogist'
_journal_page_first              501
_journal_page_last               505
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Sludyanka complex, southern Baikal region, Russia'
_chemical_formula_sum            'B3 H3 Mg2.586 Na O31 Si6 V6.189'
_chemical_name_mineral           Oxy-vanadium-dravite
_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_formula_units_Z            3
_cell_length_a                   16.1908
_cell_length_b                   16.1908
_cell_length_c                   7.4143
_cell_volume                     1683.207
_database_code_amcsd             0019820
_exptl_crystal_density_diffrn    3.259
_cod_data_source_file            inputs/fixed/downloads/05/05532.cif
_cod_data_source_block           05532
_cod_original_cell_volume        1683.206
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na V6.189 Mg2.586 B3 Si6 O31 H3'
_cod_database_code               9016908
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaX 0.00000 0.00000 0.22575 1.02900 0.02520 Na 0
VY 0.12291 0.06146 0.63907 0.92500 0.00800 V 0
VZ 0.29822 0.26173 0.61043 0.56900 0.00670 V 0
MgZ 0.29822 0.26173 0.61043 0.43100 0.00670 Mg 0
B 0.10951 0.21901 0.45484 1.00000 0.00887 B 0
SiT 0.18938 0.18778 0.00000 1.00000 0.00701 Si 0
O1 0.00000 0.00000 0.76587 1.00000 0.00910 O 0
O2 0.06071 0.12141 0.48914 1.00000 0.00886 O 0
O3 0.25659 0.12830 0.50995 1.00000 0.01127 O 0
O4 0.09213 0.18426 0.06973 1.00000 0.01145 O 0
O5 0.18214 0.09107 0.08701 1.00000 0.01089 O 0
O6 0.19183 0.18285 0.78271 1.00000 0.00902 O 0
O7 0.28151 0.28147 0.07441 1.00000 0.00992 O 0
O8 0.20666 0.26751 0.43882 1.00000 0.01122 O 0
H3 0.26430 0.13210 0.38600 1.00000 0.01700 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:40+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019820
