#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009232.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_9009232
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        'Franklin Furnace, New Jersey, USA'
_chemical_formula_sum
'Al2.352 Ca Fe2.9 H58 K0.76 Mg2.86 Mn12.44 O103.69 Si29.648 Zn2.02'
_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                 94.285
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.265
_cell_length_b                   16.368
_cell_length_c                   24.668
_cell_volume                     8964.717
_database_code_amcsd             0012234
_exptl_crystal_density_diffrn    2.764
_cod_original_formula_sum
'Mn12.44 Fe2.9 Mg2.86 Zn2.02 Si29.648 Al2.352 O103.69 Ca K.76 H58'
_cod_database_code               9009232
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 0.06395 0.39172 0.25824 0.62200 Mn 0
Fe1 0.06395 0.39172 0.25824 0.14500 Fe 0
Mg1 0.06395 0.39172 0.25824 0.14300 Mg 0
Zn1 0.06395 0.39172 0.25824 0.10100 Zn 0
Mn2 0.06248 0.19552 0.24150 0.62200 Mn 0
Fe2 0.06248 0.19552 0.24150 0.14500 Fe 0
Mg2 0.06248 0.19552 0.24150 0.14300 Mg 0
Zn2 0.06248 0.19552 0.24150 0.10100 Zn 0
Mn3 0.18958 0.48451 0.25857 0.62200 Mn 0
Fe3 0.18958 0.48451 0.25857 0.14500 Fe 0
Mg3 0.18958 0.48451 0.25857 0.14300 Mg 0
Zn3 0.18958 0.48451 0.25857 0.10100 Zn 0
Mn4 0.18614 0.28580 0.23989 0.62200 Mn 0
Fe4 0.18614 0.28580 0.23989 0.14500 Fe 0
Mg4 0.18614 0.28580 0.23989 0.14300 Mg 0
Zn4 0.18614 0.28580 0.23989 0.10100 Zn 0
Mn5 0.18593 0.08659 0.23173 0.62200 Mn 0
Fe5 0.18593 0.08659 0.23173 0.14500 Fe 0
Mg5 0.18593 0.08659 0.23173 0.14300 Mg 0
Zn5 0.18593 0.08659 0.23173 0.10100 Zn 0
Mn6 0.31203 0.38372 0.24574 0.62200 Mn 0
Fe6 0.31203 0.38372 0.24574 0.14500 Fe 0
Mg6 0.31203 0.38372 0.24574 0.14300 Mg 0
Zn6 0.31203 0.38372 0.24574 0.10100 Zn 0
Mn7 0.31049 0.18732 0.23522 0.62200 Mn 0
Fe7 0.31049 0.18732 0.23522 0.14500 Fe 0
Mg7 0.31049 0.18732 0.23522 0.14300 Mg 0
Zn7 0.31049 0.18732 0.23522 0.10100 Zn 0
Mn8 0.43868 0.49424 0.26580 0.62200 Mn 0
Fe8 0.43868 0.49424 0.26580 0.14500 Fe 0
Mg8 0.43868 0.49424 0.26580 0.14300 Mg 0
Zn8 0.43868 0.49424 0.26580 0.10100 Zn 0
Mn9 0.43620 0.29186 0.24771 0.62200 Mn 0
Fe9 0.43620 0.29186 0.24771 0.14500 Fe 0
Mg9 0.43620 0.29186 0.24771 0.14300 Mg 0
Zn9 0.43620 0.29186 0.24771 0.10100 Zn 0
Mn10 0.43463 0.09284 0.23280 0.62200 Mn 0
Fe10 0.43463 0.09284 0.23280 0.14500 Fe 0
Mg10 0.43463 0.09284 0.23280 0.14300 Mg 0
Zn10 0.43463 0.09284 0.23280 0.10100 Zn 0
Si1 0.12270 0.40077 0.14081 1.00000 Si 0
Si2 0.39940 0.40175 0.14188 1.00000 Si 0
Si3 0.52182 0.31674 0.14681 1.00000 Si 0
Si4 0.52240 0.13016 0.12889 1.00000 Si 0
Si5 0.64491 0.04461 0.12863 1.00000 Si 0
Si6 0.63959 0.41334 0.15176 1.00000 Si 0
Si7 0.76218 0.32817 0.15285 1.00000 Si 0
Si8 0.76175 0.14303 0.14316 1.00000 Si 0
Si9 0.87565 0.04426 0.12768 1.00000 Si 0
Si10 0.88471 0.41233 0.15251 1.00000 Si 0
Si11 0.00114 0.31556 0.14498 1.00000 Si 0
Si12 0.99855 0.12907 0.12746 1.00000 Si 0
Si13 0.11195 0.10663 0.06457 0.81200 Si 0
Al13 0.11195 0.10663 0.06457 0.18800 Al 0
Si14 0.18290 0.27325 0.06420 0.64500 Si 0
Al14 0.18290 0.27325 0.06420 0.35500 Al 0
Si15 0.32666 0.27436 0.06447 0.44600 Si 0
Al15 0.32666 0.27436 0.06447 0.55400 Al 0
Si16 0.39832 0.10806 0.06528 0.92100 Si 0
Al16 0.39832 0.10806 0.06528 0.07900 Al 0
O1 0.13760 0.38920 0.20520 1.00000 O 0
O2 0.39550 0.39240 0.20690 1.00000 O 0
O3 0.47970 0.19190 0.28840 1.00000 O 0
O4 0.48240 0.39170 0.30770 1.00000 O 0
O5 0.35700 0.47950 0.30830 1.00000 O 0
O6 0.35640 0.08550 0.28290 1.00000 O 0
O7 0.23230 0.17950 0.28230 1.00000 O 0
O8 0.23240 0.37280 0.29250 1.00000 O 0
O9 0.11290 0.47850 0.30890 1.00000 O 0
O10 0.10810 0.08830 0.28250 1.00000 O 0
O11 0.01290 0.30510 0.20980 1.00000 O 0
O12 0.01250 0.10810 0.19130 1.00000 O 0
O13 0.10290 0.09640 -0.00070 1.00000 O 0
O14 0.16620 0.30030 0.00090 1.00000 O 0
O15 0.13000 0.49610 0.12580 1.00000 O 0
O16 0.05360 0.37250 0.12350 1.00000 O 0
O17 0.16780 0.35140 0.10540 1.00000 O 0
O18 0.14060 0.19560 0.08200 1.00000 O 0
O19 0.04690 0.09140 0.08990 1.00000 O 0
O20 0.15570 0.03360 0.09090 1.00000 O 0
O21 0.25530 0.25300 0.07620 1.00000 O 0
O22 0.39230 0.49790 0.12760 1.00000 O 0
O23 0.46440 0.37150 0.12420 1.00000 O 0
O24 0.34720 0.35410 0.10640 1.00000 O 0
O25 0.37200 0.19430 0.08270 1.00000 O 0
O26 0.35940 0.03520 0.09050 1.00000 O 0
O27 0.46730 0.09330 0.09110 1.00000 O 0
O28 0.47910 0.27210 0.38080 1.00000 O 0
O29 0.29920 0.12520 0.36950 1.00000 O 0
O30 0.41810 0.14020 0.37140 1.00000 O 0
O31 0.41640 0.40630 0.39170 1.00000 O 0
O32 0.30100 0.39470 0.38280 1.00000 O 0
O33 0.23890 0.26210 0.37390 1.00000 O 0
O34 0.18110 0.12340 0.36840 1.00000 O 0
O35 0.06320 0.14340 0.37130 1.00000 O 0
O36 0.00060 0.27280 0.38310 1.00000 O 0
O37 0.06740 0.40630 0.39250 1.00000 O 0
O38 0.18180 0.39710 0.38450 1.00000 O 0
O-H39 0.02030 0.49610 0.22290 1.00000 O 1
O-H40 0.39260 0.19670 0.19830 1.00000 O 1
O-H41 0.27040 0.48970 0.21590 1.00000 O 1
O-H42 0.26560 0.28980 0.20050 1.00000 O 1
O-H43 0.26840 0.08410 0.19370 1.00000 O 1
O-H44 0.13930 0.19240 0.19750 1.00000 O 1
O-H45 0.35520 0.28390 0.28740 1.00000 O 1
O-H46 0.10920 0.28560 0.28950 1.00000 O 1
Ca 0.23090 0.56130 0.00100 0.50000 Ca 0
K1 0.26530 0.95600 -0.00300 0.18800 K 0
K2 0.01820 0.97210 0.00120 0.19200 K 0
Wat50 0.25500 0.47070 0.07530 1.00000 O 2
Wat51 0.14960 0.47450 0.00030 0.50000 O 2
Wat52 0.13600 0.64950 -0.00090 0.50000 O 2
Wat53 0.25940 0.69610 -0.00360 0.50000 O 2
Wat54 0.33930 0.55820 0.00120 0.50000 O 2
Wat55 0.17160 0.82850 -0.00030 0.50000 O 2
Wat56 0.40980 0.45430 0.00210 0.50000 O 2
Wat57 0.25000 0.10540 0.00000 0.43000 O 2
Wat58 0.50000 0.29320 -0.00070 0.46000 O 2
Wat59 0.46700 0.56070 0.00920 0.67000 O 2
Wat60 0.38370 0.79690 -0.00030 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
;
2023-05-18T11:40:10+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 0012234
