#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014616.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_9014616
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_compound_source        'Jack Creek deposit, near Basin, Montana, USA'
_chemical_formula_sum
'Al7.029 B3 F0.14 Fe1.761 H3.38 Mg0.33 Na0.55 O30.86 Si5.862 Ti0.018'
_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
_database_code_amcsd             0001229
_exptl_crystal_density_diffrn    3.178
_cod_original_cell_volume        1577.408
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.55 Fe1.761 Al7.029 Mg.33 Ti.018 Si5.862 B3 O30.86 F.14 H3.38'
_cod_database_code               9014616
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 0.22150 0.55000 ? Na 0
FeY 0.12292 0.06146 0.62970 0.58700 ? Fe 0
AlY 0.12292 0.06146 0.62970 0.29700 ? Al 0
MgY 0.12292 0.06146 0.62970 0.11000 ? Mg 0
TiY 0.12292 0.06146 0.62970 0.00600 ? Ti 0
AlZ 0.29800 0.26134 0.60940 1.00000 ? Al 0
SiT 0.19180 0.18981 0.00000 0.97700 ? Si 0
AlT 0.19180 0.18981 0.00000 0.02300 ? Al 0
B 0.11010 0.22020 0.45350 1.00000 ? B 0
O1 0.00000 0.00000 0.77710 0.48000 ? O 0
O-H1 0.00000 0.00000 0.77710 0.38000 ? O 1
F1 0.00000 0.00000 0.77710 0.14000 ? F 0
O2 0.06166 0.12332 0.48710 1.00000 ? O 0
O3 0.26660 0.13330 0.50830 1.00000 ? O 0
O4 0.09380 0.18760 0.06940 1.00000 ? O 0
O5 0.18770 0.09385 0.09220 1.00000 ? O 0
O6 0.19710 0.18670 0.77540 1.00000 ? O 0
O7 0.28540 0.28601 0.07830 1.00000 ? O 0
O8 0.20990 0.27060 0.43970 1.00000 ? O 0
H3 0.26800 0.13400 0.39800 1.00000 0.04700 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:19+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 0001229
