#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002170.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_9002170
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 108749
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_volume                  84
_journal_year                    1999
_chemical_compound_source        Madagascar
_chemical_formula_sum
;Al7.014 B3 Ca0.1 F0.302 Fe1.233 H3.465 K0.043 Li0.006 Mg0.846 Na0.711 O30.698
 Si5.832 Ti0.048 V0.006 Zn0.006
;
_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                   15.939
_cell_length_b                   15.939
_cell_length_c                   7.146
_cell_volume                     1572.229
_database_code_amcsd             0002238
_exptl_crystal_density_diffrn    3.170
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Ca.1 Na.711 K.043 Al7.014 Mg.846 Fe1.233 Ti.048 V.006 Li.006 Zn.006 Si5.832
 B3 O30.698 F.302 H3.465
;
_cod_database_code               9002170
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 0.10000 Ca 0
NaX 0.00000 0.00000 0.25000 0.71100 Na 0
KX 0.00000 0.00000 0.25000 0.04300 K 0
AlY 0.27140 0.54280 0.32225 0.42800 Al 0
MgY 0.27140 0.54280 0.32225 0.13600 Mg 0
FeY 0.27140 0.54280 0.32225 0.41100 Fe 0
TiY 0.27140 0.54280 0.32225 0.01600 Ti 0
VY 0.27140 0.54280 0.32225 0.00200 V 0
LiY 0.27140 0.54280 0.32225 0.00200 Li 0
ZnY 0.27140 0.54280 0.32225 0.00200 Zn 0
AlZ 0.29802 0.26158 0.63386 0.92700 Al 0
MgZ 0.29802 0.26158 0.63386 0.07300 Mg 0
SiT 0.19205 0.19007 0.02373 0.97200 Si 0
AlT 0.19205 0.19007 0.02373 0.02800 Al 0
B 0.10995 0.21990 0.47660 1.00000 B 0
O1 0.00000 0.00000 0.79840 0.23300 O 0
O-H1 0.00000 0.00000 0.79840 0.46500 O 1
F1 0.00000 0.00000 0.79840 0.30200 F 0
O2 0.06111 0.12222 0.50820 1.00000 O 0
O-H3 0.26600 0.13300 0.53260 1.00000 O 1
O4 0.09313 0.18626 0.09400 1.00000 O 0
O5 0.18580 0.09290 0.11680 1.00000 O 0
O6 0.19696 0.18640 0.79840 1.00000 O 0
O7 0.28589 0.28604 0.10220 1.00000 O 0
O8 0.20956 0.27008 0.46320 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
;
2023-05-18T11:37:06+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
;
2024-08-02T12:20:08+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 0002238
