#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001206.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_9001206
loop_
_publ_author_name
'Foit, F. F.'
_publ_section_title
;
 Crystal chemistry of alkali-deficient schorl and tourmaline structural
 relationships
;
_journal_name_full               'American Mineralogist'
_journal_page_first              422
_journal_page_last               431
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Al6.966 B3 Fe1.902 H3 Na0.54 O30.333 Si5.856'
_chemical_name_mineral           Schorl
_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                   15.963
_cell_length_b                   15.963
_cell_length_c                   7.148
_cell_volume                     1577.409
_exptl_crystal_density_diffrn    3.132
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.54 Fe1.902 Al6.966 B3 Si5.856 O30.333 H3'
_cod_database_code               9001206
loop_
_symmetry_equiv_pos_as_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
Na 0.00000 0.00000 0.22150 0.54000 ?
Fe 0.12292 0.06146 0.62970 0.63400 ?
Al1 0.12292 0.06146 0.62970 0.27600 ?
Al2 0.29800 0.26134 0.60940 1.00000 ?
B 0.11010 0.22020 0.45350 1.00000 ?
Si 0.19180 0.18981 0.00000 0.97600 ?
Al3 0.19180 0.18981 0.00000 0.02300 ?
O1 0.00000 0.00000 0.77710 0.33300 ?
O2 0.06166 0.12332 0.48710 1.00000 ?
O3 0.26660 0.13330 0.50830 1.00000 ?
O4 0.09380 0.18760 0.06940 1.00000 ?
O5 0.18770 0.09385 0.09220 1.00000 ?
O6 0.19710 0.18670 0.77540 1.00000 ?
O7 0.28540 0.28601 0.07830 1.00000 ?
O8 0.20990 0.27060 0.43970 1.00000 ?
H 0.26800 0.13400 0.39800 1.00000 0.04700
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:09+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al'  converted to 'Al1'
duplicated label 'Al' at index 3 converted to 'Al2'
duplicated label 'Al' at index 6 converted to 'Al3'
;
