#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/30/9003065.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_9003065
loop_
_publ_author_name
'Hughes, J. M.'
'Rakovan, J. F.'
'Bracco, R.'
'Gunter, M. E.'
_publ_section_title
;The atomic arrangemetn of the ganophyllite-group modulated layer silicates as
 determined from the orthorhombic dimorph of tamaite, with the elusive 16.8 A
 ganophyllite-group superstructure revealed Note: signs of the y-coordinates
 for O24 and O25 have been changed
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1324
_journal_page_last               1330
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Ca H18 K Mn12 O61 Si20'
_chemical_name_mineral           Tamaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8146
_cell_length_b                   25.2036
_cell_length_c                   13.3866
_cell_volume                     5673.086
_database_code_amcsd             0003154
_exptl_crystal_density_diffrn    2.686
_cod_original_formula_sum        'Mn12 Si20 O61 H18 Ca K'
_cod_database_code               9003065
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 -0.58201 -0.01781 0.30893 0.01350 Mn 0
Mn2 -0.58477 -0.99737 0.55744 0.01330 Mn 0
Mn3 -0.74898 -0.01450 0.42999 0.01510 Mn 0
Mn4 -0.74917 -0.00989 0.17972 0.01950 Mn 0
Mn5 -0.91573 -0.01802 0.30845 0.01690 Mn 0
Mn6 -0.58239 -0.00233 0.05744 0.00920 Mn 0
Si1 -0.87449 -0.11773 0.46790 0.00900 Si 0
Si2 -0.85372 -0.11855 0.13780 0.01100 Si 0
Si3 -0.53570 -0.12257 0.14190 0.00940 Si 0
Si4 -0.47460 -0.90508 0.30400 0.03650 Si 0
Si5 -0.69390 -0.10480 0.02620 0.01170 Si 0
Si6 -0.48436 -0.88666 0.53070 0.00950 Si 0
Si7 -0.13490 -0.90364 0.30560 0.04060 Si 0
Si8 -0.30710 -0.90682 0.20050 0.03970 Si 0
Si9 -0.70962 -0.81341 0.81380 0.01060 Si 0
Si10 -0.39833 -0.81326 0.68170 0.01040 Si 0
O1H -0.63930 -0.96790 0.42410 0.01520 O 0
H1 -0.63900 -0.93800 0.42100 0.02000 H 0
O2H -0.69420 -0.04220 0.56700 0.01450 O 0
H2 -0.70000 -0.07900 0.58200 0.07000 H 0
O3H -0.69610 -0.05440 0.30200 0.01470 O 0
H3 -0.69800 -0.08900 0.31000 0.10000 H 0
O4 -0.63440 -0.96630 0.18480 0.02100 O 0
O5 -0.80740 -0.96970 0.30450 0.02000 O 0
O6 -0.86170 -0.05630 0.43930 0.01630 O 0
O7 -0.85940 -0.05690 0.17030 0.01430 O 0
O8H -0.47090 -0.96640 0.07100 0.01690 O 0
H8 -0.47200 -0.93100 0.08600 0.02000 H 0
O9 -0.52810 -0.06230 0.18140 0.01900 O 0
O10 -0.47610 -0.87720 0.41140 0.01880 O 0
O11 -0.86970 -0.12610 0.58810 0.01850 O 0
O12 -0.47480 -0.94870 0.55480 0.01170 O 0
O13 -0.96220 -0.13710 0.43190 0.01310 O 0
O14 -0.03830 -0.16630 0.27140 0.01710 O 0
O15 -0.19280 -0.04150 0.45800 0.01590 O 0
O16 -0.80590 -0.87910 0.40930 0.02400 O 0
O17 -0.80470 -0.82310 0.78380 0.01700 O 0
O18 -0.02710 -0.03160 -0.19040 0.01810 O 0
O19 -0.08360 -0.14960 0.08030 0.01900 O 0
O20 -0.57200 -0.86640 0.56490 0.01520 O 0
O21 -0.72690 -0.87020 0.57410 0.01800 O 0
O22 -0.64700 -0.84160 0.73170 0.01760 O 0
O23 -0.61560 -0.13050 0.07510 0.01800 O 0
O24 -0.68270 -0.75000 0.82140 0.01900 O 0
O25 -0.07930 -0.25000 0.15830 0.01900 O 0
O26 -0.39160 -0.88480 0.25150 0.12500 O 0
O27 -0.22150 -0.88600 0.25390 0.11200 O 0
O28 -0.05500 -0.88490 0.24900 0.16500 O 0
O29 -0.69290 -0.84360 -0.07590 0.02000 O 0
Ca -0.55720 0.25000 0.73400 0.14900 Ca 0
K -0.44300 0.25000 0.42400 0.11000 K 0
Wat1 -0.69300 -0.25000 0.08400 0.15000 O 2
Wat2 -0.31750 0.25000 0.32000 0.04600 O 2
Wat3 -0.30610 -0.68500 0.43000 0.13000 O 2
Wat4 -0.61200 0.25000 0.57100 0.13000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:18+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 0003154
