#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015816.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_9015816
loop_
_publ_author_name
'Uvarova, Y. A.'
'Sokolova, E.'
'Hawthorne, F. C.'
'Liferovich, R. P.'
'Mitchell, R. H.'
'Pekov, I. V.'
'Zadov, A. E.'
_publ_section_title
;
 Noonkanbahite, BaKNaTi2(Si4O12)O2, a new mineral sepcies: description and
 crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              441
_journal_page_last               450
_journal_paper_doi               10.1180/minmag.2010.074.3.441
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Liley, Eifel Mountains, Germany'
_chemical_formula_sum
'Al0.02 Ba0.85 Ca0.15 Fe0.26 K0.72 Mg0.08 Mn0.04 Na1.26 Nb0.16 O14 Si4 Ti1.24 Zr0.02'
_chemical_name_mineral           Noonkanbahite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0884
_cell_length_b                   10.4970
_cell_length_c                   13.9372
_cell_volume                     1183.323
_database_code_amcsd             0014602
_exptl_crystal_density_diffrn    3.432
_cod_original_formula_sum
'Ti1.24 Fe.26 Nb.16 Mg.08 Mn.04 Zr.02 Al.02 Ba.85 K.72 Na1.26 Ca.15 Si4 O14'
_cod_database_code               9015816
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
TiM(1) 0.27280 0.75000 0.47130 0.30000 0.00890 Ti 0
FeM(1) 0.27280 0.75000 0.47130 0.13000 0.00890 Fe 0
NbM(1) 0.27280 0.75000 0.47130 0.08000 0.00890 Nb 0
MgM(1) 0.27280 0.75000 0.47130 0.04000 0.00890 Mg 0
MnM(1) 0.27280 0.75000 0.47130 0.02000 0.00890 Mn 0
ZrM(1) 0.27280 0.75000 0.47130 0.01000 0.00890 Zr 0
AlM(1) 0.27280 0.75000 0.47130 0.01000 0.00890 Al 0
TiM(2) 0.22820 0.75000 0.46950 0.32000 0.00890 Ti 0
BaA(1) 0.00000 0.25000 0.74487 0.82000 0.01310 Ba 0
KA(1) 0.00000 0.25000 0.74487 0.16000 0.01310 K 0
KA(2) 0.00000 0.75000 0.68190 0.56000 0.02710 K 0
NaA(2) 0.00000 0.75000 0.68190 0.26000 0.02710 Na 0
CaA(2) 0.00000 0.75000 0.68190 0.15000 0.02710 Ca 0
BaA(2) 0.00000 0.75000 0.68190 0.03000 0.02710 Ba 0
NaA(3) 0.00000 0.50000 0.50000 1.00000 0.03510 Na 0
Si -0.30317 0.97420 0.64500 1.00000 0.00970 Si 0
O(1) -0.22070 0.88310 0.56730 1.00000 0.01560 O 0
O(2) -0.24550 0.12030 0.63680 1.00000 0.01800 O 0
O(3) 0.75000 0.91890 0.75000 1.00000 0.03360 O 0
O(4) 0.50000 0.96680 0.64390 1.00000 0.05360 O 0
O(5) 0.00000 0.75000 0.45740 1.00000 0.01330 O 0
O(6) 0.50000 0.75000 0.47040 1.00000 0.02210 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
;
2023-05-23T09:21:22+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 0014602
