#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009231.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_9009231
loop_
_publ_author_name
'Heaney, P. J.'
'Post, J. E.'
'Evans, H. T.'
_publ_section_title
;
 The crystal structure of bannisterite
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              129
_journal_page_last               144
_journal_paper_doi               10.1346/CCMN.1992.0400201
_journal_volume                  40
_journal_year                    1992
_chemical_compound_source        'Broken Hill, Australia'
_chemical_formula_sum
'Al2.364 Ca Fe9.14 H58 K0.567 Mg0.28 Mn11.06 O104.33 Si29.636 Zn0.14'
_chemical_name_mineral           Bannisterite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.355
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.286
_cell_length_b                   16.3860
_cell_length_c                   24.575
_cell_volume                     8948.348
_database_code_amcsd             0012233
_exptl_crystal_density_diffrn    2.836
_cod_original_formula_sum
'Mn11.06 Fe9.14 Mg.28 Zn.14 Si29.636 Al2.364 O104.33 Ca K.567 H58'
_cod_database_code               9009231
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-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_type_symbol
_atom_site_attached_hydrogens
Mn1 0.06358 0.39253 0.25829 0.55300 Mn 0
Fe1 0.06358 0.39253 0.25829 0.45700 Fe 0
Mg1 0.06358 0.39253 0.25829 0.01400 Mg 0
Zn1 0.06358 0.39253 0.25829 0.00700 Zn 0
Mn2 0.06277 0.19548 0.24175 0.55300 Mn 0
Fe2 0.06277 0.19548 0.24175 0.45700 Fe 0
Mg2 0.06277 0.19548 0.24175 0.01400 Mg 0
Zn2 0.06277 0.19548 0.24175 0.00700 Zn 0
Mn3 0.18953 0.48491 0.25869 0.55300 Mn 0
Fe3 0.18953 0.48491 0.25869 0.45700 Fe 0
Mg3 0.18953 0.48491 0.25869 0.01400 Mg 0
Zn3 0.18953 0.48491 0.25869 0.00700 Zn 0
Mn4 0.18545 0.28550 0.24081 0.55300 Mn 0
Fe4 0.18545 0.28550 0.24081 0.45700 Fe 0
Mg4 0.18545 0.28550 0.24081 0.01400 Mg 0
Zn4 0.18545 0.28550 0.24081 0.00700 Zn 0
Mn5 0.18608 0.08489 0.23210 0.55300 Mn 0
Fe5 0.18608 0.08489 0.23210 0.45700 Fe 0
Mg5 0.18608 0.08489 0.23210 0.01400 Mg 0
Zn5 0.18608 0.08489 0.23210 0.00700 Zn 0
Mn6 0.31230 0.38450 0.24632 0.55300 Mn 0
Fe6 0.31230 0.38450 0.24632 0.45700 Fe 0
Mg6 0.31230 0.38450 0.24632 0.01400 Mg 0
Zn6 0.31230 0.38450 0.24632 0.00700 Zn 0
Mn7 0.31093 0.18718 0.23597 0.55300 Mn 0
Fe7 0.31093 0.18718 0.23597 0.45700 Fe 0
Mg7 0.31093 0.18718 0.23597 0.01400 Mg 0
Zn7 0.31093 0.18718 0.23597 0.00700 Zn 0
Mn8 0.43892 0.49370 0.26521 0.55300 Mn 0
Fe8 0.43892 0.49370 0.26521 0.45700 Fe 0
Mg8 0.43892 0.49370 0.26521 0.01400 Mg 0
Zn8 0.43892 0.49370 0.26521 0.00700 Zn 0
Mn9 0.43639 0.29220 0.24845 0.55300 Mn 0
Fe9 0.43639 0.29220 0.24845 0.45700 Fe 0
Mg9 0.43639 0.29220 0.24845 0.01400 Mg 0
Zn9 0.43639 0.29220 0.24845 0.00700 Zn 0
Mn10 0.43533 0.09264 0.23354 0.55300 Mn 0
Fe10 0.43533 0.09264 0.23354 0.45700 Fe 0
Mg10 0.43533 0.09264 0.23354 0.01400 Mg 0
Zn10 0.43533 0.09264 0.23354 0.00700 Zn 0
Si1 0.12276 0.40089 0.14051 1.00000 Si 0
Si2 0.39916 0.40131 0.14150 1.00000 Si 0
Si3 0.52154 0.31697 0.14636 1.00000 Si 0
Si4 0.52222 0.13100 0.12898 1.00000 Si 0
Si5 0.64427 0.04517 0.12842 1.00000 Si 0
Si6 0.63928 0.41348 0.15170 1.00000 Si 0
Si7 0.76188 0.32840 0.15216 1.00000 Si 0
Si8 0.76141 0.14342 0.14244 1.00000 Si 0
Si9 0.87505 0.04534 0.12707 1.00000 Si 0
Si10 0.88437 0.41307 0.15211 1.00000 Si 0
Si11 0.00105 0.31627 0.14439 1.00000 Si 0
Si12 0.99775 0.13038 0.12698 1.00000 Si 0
Si13 0.11169 0.10688 0.06476 0.84400 Si 0
Al13 0.11169 0.10688 0.06476 0.15600 Al 0
Si14 0.18347 0.27205 0.06454 0.57500 Si 0
Al14 0.18347 0.27205 0.06454 0.42500 Al 0
Si15 0.32627 0.27292 0.06505 0.47800 Si 0
Al15 0.32627 0.27292 0.06505 0.52200 Al 0
Si16 0.39845 0.10772 0.06564 0.92100 Si 0
Al16 0.39845 0.10772 0.06564 0.07900 Al 0
O1 0.13840 0.39010 0.20520 1.00000 O 0
O2 0.39590 0.39220 0.20630 1.00000 O 0
O3 0.47930 0.19140 0.28840 1.00000 O 0
O4 0.48080 0.39030 0.30720 1.00000 O 0
O5 0.35640 0.47910 0.30750 1.00000 O 0
O6 0.35640 0.08500 0.28260 1.00000 O 0
O7 0.23190 0.17940 0.28200 1.00000 O 0
O8 0.23170 0.37300 0.29300 1.00000 O 0
O9 0.11340 0.47730 0.30890 1.00000 O 0
O10 0.10710 0.08700 0.28180 1.00000 O 0
O11 0.01290 0.30610 0.20940 1.00000 O 0
O12 0.01270 0.10980 0.19100 1.00000 O 0
O13 0.10330 0.09750 -0.00070 1.00000 O 0
O14 0.16700 0.29850 0.00010 1.00000 O 0
O15 0.13030 0.49670 0.12570 1.00000 O 0
O16 0.05370 0.37260 0.12210 1.00000 O 0
O17 0.16860 0.35180 0.10530 1.00000 O 0
O18 0.14100 0.19410 0.08380 1.00000 O 0
O19 0.04610 0.09260 0.08940 1.00000 O 0
O20 0.15450 0.03360 0.09070 1.00000 O 0
O21 0.25560 0.25150 0.07840 1.00000 O 0
O22 0.39080 0.49700 0.12620 1.00000 O 0
O23 0.46400 0.37120 0.12350 1.00000 O 0
O24 0.34770 0.35310 0.10640 1.00000 O 0
O25 0.37210 0.19420 0.08440 1.00000 O 0
O26 0.35980 0.03480 0.09080 1.00000 O 0
O27 0.46680 0.09370 0.09180 1.00000 O 0
O28 0.48010 0.27170 0.38170 1.00000 O 0
O29 0.29930 0.12520 0.36970 1.00000 O 0
O30 0.41790 0.14040 0.37120 1.00000 O 0
O31 0.41640 0.40630 0.39210 1.00000 O 0
O32 0.30110 0.39460 0.38300 1.00000 O 0
O33 0.23990 0.26160 0.37400 1.00000 O 0
O34 0.18110 0.12290 0.36910 1.00000 O 0
O35 0.06340 0.14220 0.37250 1.00000 O 0
O36 0.00180 0.27220 0.38410 1.00000 O 0
O37 0.06760 0.40580 0.39370 1.00000 O 0
O38 0.18260 0.39640 0.38530 1.00000 O 0
O-H39 0.02010 0.49580 0.22470 1.00000 O 1
O-H40 0.39310 0.19550 0.19910 1.00000 O 1
O-H41 0.27010 0.48930 0.21720 1.00000 O 1
O-H42 0.26540 0.28910 0.20060 1.00000 O 1
O-H43 0.26810 0.08500 0.19330 1.00000 O 1
O-H44 0.14010 0.19120 0.19780 1.00000 O 1
O-H45 0.35500 0.28260 0.28680 1.00000 O 1
O-H46 0.10930 0.28500 0.28800 1.00000 O 1
Ca 0.22920 0.55840 0.00030 0.50000 Ca 0
K1 0.25000 0.97200 0.00000 0.26300 K 0
K2 0.01760 0.97450 0.00120 0.15200 K 0
Wat50 0.25580 0.47090 0.07420 1.00000 O 2
Wat51 0.14850 0.47340 0.00010 0.50000 O 2
Wat52 0.14120 0.64090 0.00080 0.50000 O 2
Wat53 0.24670 0.69810 -0.00410 0.50000 O 2
Wat54 0.33610 0.54790 -0.00130 0.50000 O 2
Wat55 0.17620 0.81100 0.00200 0.50000 O 2
Wat56 0.41000 0.44610 0.00150 0.50000 O 2
Wat57 0.25000 0.09280 0.00000 0.33000 O 2
Wat58 0.47810 0.28070 -0.00050 0.57000 O 2
Wat59 0.04020 0.55290 -0.00350 0.93000 O 2
Wat60 0.39250 0.74950 -0.00230 0.50000 O 2
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
;
2023-05-18T11:40:09+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:13+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH39' -> 'O-H39'
'OH40' -> 'O-H40'
'OH41' -> 'O-H41'
'OH42' -> 'O-H42'
'OH43' -> 'O-H43'
'OH44' -> 'O-H44'
'OH45' -> 'O-H45'
'OH46' -> 'O-H46'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012233
