#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015800.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_9015800
loop_
_publ_author_name
'Bosi, F.'
'Reznitskii, L.'
'Skogby, H.'
_publ_section_title
;
 Oxy-chromium-dravite, NaCr3(Cr4Mg2)(Si6O18)(BO3)3(OH)3O,
 a new mineral species of the tourmaline supergroup
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2024
_journal_page_last               2030
_journal_paper_doi               10.2138/am.2012.4210
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Pereval marble quarry, Sludyanka, Lake Baikal, Russia'
_chemical_formula_sum
'Al0.798 B3 Cr5.322 F0.46 H2.67 Mg2.073 Na O30.54 Si5.898 Ti0.039 V0.87'
_chemical_name_mineral           Oxy-chromium-dravite
_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_formula_units_Z            3
_cell_length_a                   16.1121
_cell_length_b                   16.1121
_cell_length_c                   7.3701
_cell_volume                     1656.946
_database_code_amcsd             0019734
_exptl_crystal_density_diffrn    3.355
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na Cr5.322 V.87 Mg2.073 Ti.039 Al.798 B3 Si5.898 O30.54 F.46 H2.67'
_cod_database_code               9015800
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 0.22700 1.00000 0.02400 Na 0
CrY 0.12308 0.06154 0.63874 0.65000 0.00487 Cr 0
VY 0.12308 0.06154 0.63874 0.29000 0.00487 V 0
MgY 0.12308 0.06154 0.63874 0.04700 0.00487 Mg 0
TiY 0.12308 0.06154 0.63874 0.01300 0.00487 Ti 0
CrZ 0.29760 0.26147 0.60855 0.56200 0.00455 Cr 0
MgZ 0.29760 0.26147 0.60855 0.32200 0.00455 Mg 0
AlZ 0.29760 0.26147 0.60855 0.11600 0.00455 Al 0
B 0.10930 0.21861 0.45480 1.00000 0.00630 B 0
Si 0.18944 0.18776 0.00000 0.98300 0.00489 Si 0
Al 0.18944 0.18776 0.00000 0.01700 0.00489 Al 0
O1 0.00000 0.00000 0.76490 0.54000 0.00590 O 0
F1 0.00000 0.00000 0.76490 0.46000 0.00590 F 0
O2 0.06015 0.12030 0.49116 1.00000 0.00532 O 0
O3 0.25501 0.12751 0.50900 1.00000 0.00814 O 0
H3 0.25070 0.12530 0.37600 0.89000 0.01200 H 0
O4 0.09250 0.18500 0.07148 1.00000 0.00910 O 0
O5 0.18209 0.09105 0.09007 1.00000 0.00848 O 0
O6 0.19072 0.18146 0.78133 1.00000 0.00620 O 0
O7 0.28246 0.28199 0.07220 1.00000 0.00794 O 0
O8 0.20649 0.26678 0.43700 1.00000 0.00893 O 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
;
2023-05-23T09:21:23+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 0019734
