#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016907.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_9016907
loop_
_publ_author_name
'Bacik, P.'
'Cempirek, J.'
'Uher, P.'
'Novak, M.'
'Ozdin, D.'
'Filip, J.'
'Skoda, R.'
'Breiter, K.'
'Klementova, M.'
'Duda, R.'
'Groat, L. A.'
_publ_section_title
;
 Oxy-schorl, Na(Fe2+2Al)Al6Si6O18(BO3)3(OH)3O, a new mineral from
 Zlata Idka, Slovak Republic and Pribyslavice, Czech Republic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              485
_journal_page_last               492
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Pribyslavice, Czech Republic'
_chemical_formula_sum
'Al6.801 B3 Ca0.017 F0.307 Fe1.957 H6.115 K0.006 Mg0.19 Mn0.015 Na0.586 O30.694 Si5.944 Ti0.093'
_chemical_name_mineral           Oxy-schorl
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_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                   15.9853
_cell_length_b                   15.9853
_cell_length_c                   7.1538
_cell_volume                     1583.102
_database_code_amcsd             0019854
_exptl_crystal_density_diffrn    3.208
_cod_data_source_file            inputs/fixed/downloads/05/05531.cif
_cod_data_source_block           05531
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.586 Ca.017 K.006 Fe1.957 Mn.015 Al6.801 Ti.093 Mg.19 Si5.944 B3 O30.694 F.307 H6.115'
_cod_database_code               9016907
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 0.90190 0.58600 0.02660 Na 0
CaX 0.00000 0.00000 0.90190 0.01700 0.02660 Ca 0
KX 0.00000 0.00000 0.90190 0.00600 0.02660 K 0
FeY 0.87496 0.93748 0.50264 0.62630 0.00869 Fe 0
MnY 0.87496 0.93748 0.50264 0.00500 0.00869 Mn 0
AlY 0.87496 0.93748 0.50264 0.33770 0.00869 Al 0
TiY 0.87496 0.93748 0.50264 0.03100 0.00869 Ti 0
AlZ 0.70355 0.63191 -0.14783 0.95530 0.00590 Al 0
MgZ 0.70355 0.63191 -0.14783 0.03170 0.00590 Mg 0
FeZ 0.70355 0.63191 -0.14783 0.01300 0.00590 Fe 0
SiT 0.80806 0.81008 0.12963 0.99070 0.00569 Si 0
AlT 0.80806 0.81008 0.12963 0.00930 0.00569 Al 0
B 0.88991 0.77981 0.67530 1.00000 0.00760 B 0
O1 0.00000 0.00000 0.34850 0.57900 0.03630 O 0
F 0.00000 0.00000 0.34850 0.30700 0.03630 F 0
O-H 0.00000 0.00000 0.34850 0.11500 0.03630 O 1
O2 0.93822 0.87643 0.64350 1.00000 0.01510 O 0
O3 0.73144 0.86572 0.62010 1.00000 0.01230 O 0
O4 0.81267 0.90634 0.03870 1.00000 0.01030 O 0
O5 0.18631 0.09316 0.06180 1.00000 0.01040 O 0
O6 0.80182 0.81238 0.35415 1.00000 0.00890 O 0
O7 0.71481 0.71419 0.05039 1.00000 0.00860 O 0
O8 0.79017 0.72936 -0.31139 1.00000 0.00970 O 0
H3 0.73500 0.86770 0.73200 1.00000 0.21000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:55:01+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 0019854
