#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016391.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_9016391
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 Ru-T17-92
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_volume                  84
_journal_year                    1999
_chemical_compound_source
'Noisy Brook gneiss, Roxbury, Oxford County, Maine, USA'
_chemical_formula_sum
'Al6.606 B3 Ca0.017 F0.106 Fe1.044 H3.041 K0.04 Mg1.242 Na0.533 O30.894 Si6 Ti0.084 V0.015'
_chemical_name_mineral           Oxy-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                   15.935
_cell_length_b                   15.935
_cell_length_c                   7.164
_cell_volume                     1575.398
_database_code_amcsd             0002244
_exptl_crystal_density_diffrn    3.119
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.533 Ca.017 K.04 Al6.606 Fe1.044 Ti.084 V.015 Mg1.242 Si6 B3 O30.894 F.106 H3.041'
_cod_database_code               9016391
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 0.25000 0.53300 Na 0
CaX 0.00000 0.00000 0.25000 0.01700 Ca 0
KX 0.00000 0.00000 0.25000 0.04000 K 0
AlY 0.27150 0.54300 0.31760 0.41800 Al 0
Fe3Y 0.27150 0.54300 0.31760 0.12000 Fe 0
TiY 0.27150 0.54300 0.31760 0.02800 Ti 0
VY 0.27150 0.54300 0.31760 0.00500 V 0
Fe2Y 0.27150 0.54300 0.31760 0.22800 Fe 0
MgY 0.27150 0.54300 0.31760 0.19800 Mg 0
AlZ 0.29790 0.26149 0.63010 0.89200 Al 0
MgZ 0.29790 0.26149 0.63010 0.10800 Mg 0
SiT 0.19178 0.18978 0.01980 1.00000 Si 0
B 0.11030 0.22060 0.47330 1.00000 B 0
O1 0.00000 0.00000 0.79490 0.85300 O 0
O-H1 0.00000 0.00000 0.79490 0.04100 O 1
F1 0.00000 0.00000 0.79490 0.10600 F 0
O2 0.06150 0.12300 0.50780 1.00000 O 0
O-H3 0.26450 0.13225 0.52810 1.00000 O 1
O4 0.09310 0.18620 0.08910 1.00000 O 0
O5 0.18650 0.09325 0.11200 1.00000 O 0
O6 0.19610 0.18570 0.79510 1.00000 O 0
O7 0.28490 0.28540 0.09780 1.00000 O 0
O8 0.20970 0.27010 0.45970 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
;
2023-05-10T18:57:01+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 0002244
