#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013114.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_9013114
loop_
_publ_author_name
'Matsubara, S.'
'Miyawaki, R.'
'Kurosawa, M.'
'Suzuki, Y.'
_publ_section_title
;Watatsumiite, KNa2LiMn2V2Si8O24, a new mineral from the Tanohata mine, Iwate
 Prefecture, Japan Locality: metamorphosed manganese ore deposit, Tanohata
 mine, Iwate Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              142
_journal_page_last               150
_journal_paper_doi               10.2465/jmps.98.142
_journal_volume                  98
_journal_year                    2003
_chemical_compound_source
'metamorphosed manganese ore deposit, Tanohata mine, Iwate Prefecture, Japan'
_chemical_formula_sum
'Ba0.05 K0.95 Li Mg0.431 Mn1.569 Na2 O24 Si8 Ti0.34 V1.66'
_chemical_name_mineral           Watatsumiite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.32
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.450
_cell_length_b                   12.492
_cell_length_c                   9.995
_cell_volume                     1856.595
_database_code_amcsd             0013131
_exptl_crystal_density_diffrn    3.231
_cod_original_formula_sum
'(K.95 Ba.05) Na2 Li (Mn1.569 Mg.431) (V1.66 Ti.34) Si8 O24'
_cod_database_code               9013114
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+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
K -0.00040 0.42412 0.24960 0.95000 0.02870 K 0
BaK -0.00040 0.42412 0.24960 0.05000 0.02870 Ba 0
Na1 0.26290 0.19660 0.30550 1.00000 0.01940 Na 0
Na2 -0.26490 -0.19750 -0.30640 1.00000 0.01710 Na 0
Li 0.49630 0.43480 0.24900 1.00000 0.01980 Li 0
MnM1a -0.34011 -0.31677 -0.09590 0.84600 0.01190 Mn 0
MgM1a -0.34011 -0.31677 -0.09590 0.15400 0.01190 Mg 0
VM1 0.34007 0.31650 0.09554 0.83000 0.01150 V 0
TiM1 0.34007 0.31650 0.09554 0.17000 0.01150 Ti 0
MnM2a -0.08659 -0.05667 -0.11019 0.72300 0.00870 Mn 0
MgM2a -0.08659 -0.05667 -0.11019 0.27700 0.00870 Mg 0
VM2 0.08647 0.05687 0.11034 0.83000 0.01100 V 0
TiM2 0.08647 0.05687 0.11034 0.17000 0.01100 Ti 0
Si1 0.14605 0.40656 0.06310 1.00000 0.00570 Si 0
Si1a -0.14623 -0.40574 -0.06360 1.00000 0.00790 Si 0
Si2 0.52314 0.22613 0.08400 1.00000 0.00740 Si 0
Si2a -0.52323 -0.22624 -0.08420 1.00000 0.00660 Si 0
Si3 0.76904 0.47440 0.10740 1.00000 0.00800 Si 0
Si3a -0.76895 -0.47445 -0.10680 1.00000 0.00560 Si 0
Si4 0.89541 0.15009 0.08380 1.00000 0.00600 Si 0
Si4a -0.89530 -0.15001 -0.08410 1.00000 0.00740 Si 0
O1 0.95400 0.04760 0.07330 1.00000 0.01200 O 0
O1a -0.95490 -0.04800 -0.07390 1.00000 0.00710 O 0
O2 0.45780 0.32660 0.06830 1.00000 0.01630 O 0
O2a -0.45740 -0.32800 -0.06870 1.00000 0.00760 O 0
O3 0.10900 0.16820 0.26150 1.00000 0.01020 O 0
O3a -0.10950 -0.16970 -0.26180 1.00000 0.01440 O 0
O4 0.37050 0.43250 0.22870 1.00000 0.02110 O 0
O4a -0.37840 -0.45470 -0.26740 1.00000 0.01590 O 0
O5 0.20670 0.07600 0.09370 1.00000 0.01080 O 0
O5a -0.20490 -0.07490 -0.09320 1.00000 0.01070 O 0
O6 0.71100 0.36600 0.04350 1.00000 0.01100 O 0
O6a -0.70860 -0.36720 -0.04060 1.00000 0.01120 O 0
O7 0.20940 0.30690 0.07520 1.00000 0.01330 O 0
O7a -0.20940 -0.30550 -0.07570 1.00000 0.01360 O 0
O8 0.83160 0.49120 0.01830 1.00000 0.00970 O 0
O8a -0.83000 -0.49340 -0.01660 1.00000 0.01050 O 0
O9 0.16100 0.44950 0.22850 1.00000 0.01230 O 0
O9a -0.15890 -0.44910 -0.22230 1.00000 0.01200 O 0
O10 0.39720 0.20880 0.25510 1.00000 0.01390 O 0
O10a -0.39550 -0.20730 -0.25750 1.00000 0.01170 O 0
O11 0.46220 0.11810 0.02500 1.00000 0.01240 O 0
O11a -0.45930 -0.11840 -0.02190 1.00000 0.00800 O 0
O12 0.92940 0.25610 0.03250 1.00000 0.01120 O 0
O12a -0.92940 -0.25960 -0.03090 1.00000 0.00990 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
;
2023-05-23T09:20:50+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 0013131
