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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007576.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_9007576
loop_
_publ_author_name
'Kampf, A. R.'
'Khan, A. A.'
'Baur, W. H.'
_publ_section_title
;
 Barium chloride silicate with an open framework: verplanckite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2019
_journal_page_last               2021
_journal_paper_doi               10.1107/S0567740873005996
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source
'Esquire No. 7 mine, Big Creek, Fresno County, California, USA'
_chemical_formula_sum
'Ba6 Cl4.6 Fe0.15 H0.5 Mn2.082 O19 Si6 Ti0.768'
_chemical_name_mineral           Verplanckite
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.398
_cell_length_b                   16.398
_cell_length_c                   7.200
_cell_volume                     1676.660
_database_code_amcsd             0009485
_exptl_crystal_density_diffrn    3.208
_cod_original_formula_sum
'Ba6 (Mn2.082 Ti.768 Fe.15) Si6 O19 Cl4.6 H.5'
_cod_database_code               9007576
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x,x-y,-z
-x+y,-x,-z
x-y,x,z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,z
-x+y,y,-z
x,y,-z
-x,-y,z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,z
-y,-x,-z
-y,x-y,-z
y,-x+y,z
-x+y,y,z
x-y,-y,-z
-x,-y,-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
Ba1 0.34840 0.00000 0.00000 1.00000 0.03673
Ba2 0.21640 0.43280 0.50000 1.00000 0.02786
MnX 0.26060 0.52120 0.00000 0.69400 0.01267
TiX 0.26060 0.52120 0.00000 0.25600 0.01267
FeX 0.26060 0.52120 0.00000 0.05000 0.01267
Si 0.44400 0.88800 0.27400 1.00000 0.01520
O1 0.16000 0.49900 0.19700 1.00000 0.02913
O2 0.50000 0.00000 0.20600 1.00000 0.01140
O3 0.44100 0.88200 0.50000 1.00000 0.10132
O4 0.33333 0.66667 0.00000 0.50000 0.03800
O-H4 0.33333 0.66667 0.00000 0.50000 0.03800
Cl1 0.33333 0.66667 0.50000 1.00000 0.06333
Cl2 0.14200 0.28400 0.11800 0.30000 0.02533
Cl3 0.30100 0.00000 0.50000 0.60000 0.06333
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009485