#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002171.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_9002171
loop_
_publ_author_name
'Bloodaxe, E. S.'
'Hughes, J. M.'
'Dyar, M. D.'
'Grew, E. S.'
'Guidotti, C. V.'
_publ_section_title
;
 Linking structure and chemistry in the schorl-dravite series
 Sample DLux1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_volume                  84
_journal_year                    1999
_chemical_compound_source
'Sebago Granite, North Windham, Oxford County, Maine, USA'
_chemical_formula_sum
;Al6.576 B3 Ca0.031 F0.355 Fe1.764 H3.2 K0.03 Li0.021 Mg0.528 Mn0.015 Na0.608
 O30.645 Si6 Ti0.081
;
_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                   7.154
_cell_volume                     1578.733
_database_code_amcsd             0002239
_exptl_crystal_density_diffrn    3.191
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Ca.031 Na.608 K.03 Al6.576 Fe1.764 Ti.081 Li.021 Mn.015 Mg.528 Si6 B3 O30.645
 F.355 H3.2
;
_cod_database_code               9002171
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
CaX 0.00000 0.00000 0.25000 0.03100 Ca 0
NaX 0.00000 0.00000 0.25000 0.60800 Na 0
KX 0.00000 0.00000 0.25000 0.03000 K 0
AlY 0.27084 0.54168 0.31240 0.36800 Al 0
FeY 0.27084 0.54168 0.31240 0.58800 Fe 0
TiY 0.27084 0.54168 0.31240 0.02700 Ti 0
LiY 0.27084 0.54168 0.31240 0.00700 Li 0
MnY 0.27084 0.54168 0.31240 0.00500 Mn 0
AlZ 0.29845 0.26173 0.62880 0.91200 Al 0
MgZ 0.29845 0.26173 0.62880 0.08800 Mg 0
SiT 0.19187 0.18987 0.01790 1.00000 Si 0
B 0.11030 0.22060 0.47160 1.00000 B 0
O1 0.00000 0.00000 0.79720 0.44500 O 0
O-H1 0.00000 0.00000 0.79720 0.20000 O 1
F1 0.00000 0.00000 0.79720 0.35500 F 0
O2 0.06170 0.12340 0.50350 1.00000 O 0
O-H3 0.26810 0.13405 0.52750 1.00000 O 1
O4 0.09280 0.18560 0.08640 1.00000 O 0
O5 0.18660 0.09330 0.10810 1.00000 O 0
O6 0.19760 0.18710 0.79310 1.00000 O 0
O7 0.28520 0.28600 0.09690 1.00000 O 0
O8 0.20990 0.27030 0.45860 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:37:07+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:09+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002239
