#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015784.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_9015784
loop_
_publ_author_name
'Bosi, F.'
'Skogby, H.'
'Agrosì G'
'Scandale, E.'
_publ_section_title
;
 Tsilaisite, NaMn3Al6(Si6O18)(BO3)3(OH)3OH, a new mineral species of the tourmaline
 supergroup from Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy
 Note: this dataset represents the standard tourmaline model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              989
_journal_page_last               994
_journal_paper_doi               10.2138/am.2012.4019
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy'
_chemical_formula_sum
'Al7.14 B3.06 Ca0.02 F0.41 H6.39 K0.01 Li0.54 Mn1.341 Na0.67 O30.59 Si5.94 Ti0.039'
_chemical_name_mineral           Tsilaisite
_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                   15.9461
_cell_length_b                   15.9461
_cell_length_c                   7.1380
_cell_volume                     1571.868
_database_code_amcsd             0018865
_exptl_crystal_density_diffrn    3.144
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.67 Ca.02 K.01 Mn1.341 Al7.14 Li.54 Ti.039 Si5.94 B3.06 O30.59 F.41 H6.39'
_cod_database_code               9015784
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 0.22860 0.67000 0.02690 Na 0
CaX 0.00000 0.00000 0.22860 0.02000 0.02690 Ca 0
KX 0.00000 0.00000 0.22860 0.01000 0.02690 K 0
Mn2Y 0.12399 0.06199 0.62408 0.44700 0.01130 Mn 0
AlY 0.12399 0.06199 0.62408 0.38000 0.01130 Al 0
LiY 0.12399 0.06199 0.62408 0.18000 0.01130 Li 0
TiY 0.12399 0.06199 0.62408 0.01300 0.01130 Ti 0
AlZ 0.29803 0.26129 0.61115 1.00000 0.00602 Al 0
SiT 0.19190 0.18997 0.00000 0.99000 0.00479 Si 0
BT 0.19190 0.18997 0.00000 0.01000 0.00479 B 0
B 0.10993 0.21986 0.45430 1.00000 0.00670 B 0
O1 0.00000 0.00000 0.77940 0.20000 0.04430 O 0
O-H1 0.00000 0.00000 0.77940 0.39000 0.04430 O 1
F1 0.00000 0.00000 0.77940 0.41000 0.04430 F 0
O2 0.06139 0.12277 0.48180 1.00000 0.01970 O 0
O3 0.26843 0.13422 0.51000 1.00000 0.01150 O 0
H3 0.25900 0.12970 0.40100 1.00000 0.01700 H 0
O4 0.09351 0.18702 0.07010 1.00000 0.00850 O 0
O5 0.18698 0.09349 0.09170 1.00000 0.00840 O 0
O6 0.19732 0.18723 0.77527 1.00000 0.00785 O 0
O7 0.28539 0.28583 0.08002 1.00000 0.00625 O 0
O8 0.21011 0.27092 0.44140 1.00000 0.00796 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
;
2023-05-18T11:42:57+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 0018865
