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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004505.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_9004505
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the crystal structure of tienshanite: short-range-order
 constraints on chemical composition
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1305
_journal_page_last               1310
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'B12 Ba6 Ca2 F2 K Mn6 Na12 O123 Si36 Ti12'
_chemical_name_mineral           Tienshanite
_space_group_IT_number           175
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.785
_cell_length_b                   16.785
_cell_length_c                   10.454
_cell_formula_units_Z            1
_cell_volume                     2550.679
_database_code_amcsd             0005580
_exptl_crystal_density_diffrn    3.431
_cod_original_formula_sum        'Ba6 Ti12 Mn6 Ca2 K Na12 Si36 B12 O123 F2'
_cod_database_code               9004505
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,-z
x-y,x,z
y,-x+y,-z
-y,x-y,z
x,y,-z
-x,-y,z
x-y,x,-z
-x+y,-x,z
-y,x-y,-z
y,-x+y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.18579 0.50676 0.00000 0.01360
Ti1 0.34879 0.41959 0.00000 0.00410
Ti2 0.37460 0.43420 0.00000 0.00410
Mn 0.13608 0.22088 0.00000 ?
Ca 0.33333 0.66667 0.50000 ?
K 0.00000 0.00000 0.50000 ?
Na1 0.51800 0.50000 0.50000 0.01640
Na2 0.18750 0.34190 0.50000 ?
Si1 0.32540 0.50460 0.27216 ?
Si2 0.36326 0.34795 0.28635 ?
Si3 0.19159 0.16323 0.28020 ?
B 0.17630 0.51250 0.37280 ?
O1 0.50000 0.50000 0.00000 ?
O2 0.37180 0.35130 0.13320 ?
O3 0.04450 0.28900 0.33810 ?
O4 0.36110 0.51470 0.12670 ?
O5 0.32480 0.41500 0.33810 ?
O6 0.07700 0.45980 0.35820 ?
O7 0.22750 0.35860 0.00000 ?
O8 0.18770 0.16050 0.12870 ?
O9 0.20790 0.61260 0.35760 ?
O10 0.22010 0.48500 0.27310 ?
O11 0.50110 0.29310 0.50000 ?
O12 0.17850 0.06810 0.34310 ?
F 0.33333 0.66667 0.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005580
