#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015827.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_9015827
loop_
_publ_author_name
'Selway, J. B.'
'Novak, M.'
'Hawthorne, F. C.'
'Cerny, P.'
'Ottolini, L.'
'Kyser, T. K.'
_publ_section_title
;
 Rossmanite, _(LiAl2)Al6(Si6O18)(BO3)3(OH)4, a new alkali-deficient tourmaline:
 Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              896
_journal_page_last               900
_journal_volume                  83
_journal_year                    1998
_chemical_compound_source        'Rozna, Moravia, Czech Republic'
_chemical_formula_sum            'Al8.16 B3 F0.1 H3.83 Li0.84 Na0.43 O30.9 Si6'
_chemical_name_mineral           Rossmanite
_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                   15.770
_cell_length_b                   15.770
_cell_length_c                   7.085
_cell_volume                     1525.927
_database_code_amcsd             0002029
_exptl_crystal_density_diffrn    3.059
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.43 Al8.16 Li.84 Si6 B3 O30.9 F.1 H3.83'
_cod_database_code               9015827
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_type_symbol
_atom_site_attached_hydrogens
NaX 0.00000 0.00000 0.84080 0.43000 Na 0
AlY 0.06084 0.93916 0.43730 0.72000 Al 0
LiY 0.06084 0.93916 0.43730 0.28000 Li 0
AlZ 0.25942 0.29637 0.46560 1.00000 Al 0
SiT 0.18965 0.19163 0.07210 1.00000 Si 0
B 0.89078 0.10922 0.61980 1.00000 B 0
O-H1 0.00000 0.00000 0.30150 0.83000 O 1
F1 0.00000 0.00000 0.30150 0.10000 F 0
O1 0.00000 0.00000 0.30150 0.07000 O 0
O2 0.93952 0.06048 0.58090 1.00000 O 0
O-H3 0.12998 0.87002 0.56470 1.00000 O 1
O4 0.90516 0.09484 -0.00170 1.00000 O 0
O5 0.09386 0.90614 -0.02290 1.00000 O 0
O6 0.18346 0.19363 0.29880 1.00000 O 0
O7 0.28630 0.28694 -0.00340 1.00000 O 0
O8 0.27035 0.20965 0.63590 1.00000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:24+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 0002029
