#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005774.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_9005774
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
'Pasero, M.'
_publ_section_title
;
 X-ray and HRTEM study of sursassite: crystal structure,
 stacking disorder, and sursassite-pumpellyite intergrowth
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              99
_journal_page_last               105
_journal_paper_doi               10.1007/BF00309643
_journal_volume                  10
_journal_year                    1984
_chemical_formula_sum            'Al2.83 H3 Mn2.17 O14 Si3'
_chemical_name_mineral           Sursassite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.9
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.70
_cell_length_b                   5.79
_cell_length_c                   9.78
_cell_volume                     466.087
_database_code_amcsd             0007356
_exptl_crystal_density_diffrn    3.611
_cod_original_formula_sum        'Mn2.17 Al2.83 Si3 O14 H3'
_cod_database_code               9005774
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+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
Mn1_1 0.16860 0.25000 0.31430 1.00000 ?
Mn2 0.26840 0.25000 0.67540 1.00000 ?
Al1 0.50000 0.00000 0.50000 0.93000 ?
Mn1_2 0.50000 0.00000 0.50000 0.07000 ?
Al2 0.50000 0.00000 0.00000 1.00000 ?
Al3 0.00000 0.50000 0.00000 0.90000 ?
Mn3 0.00000 0.50000 0.00000 0.10000 ?
Si1 0.30700 0.75000 0.19190 1.00000 ?
Si2 0.20660 0.75000 0.80780 1.00000 ?
Si3 0.15760 0.75000 0.49410 1.00000 ?
O1 0.26640 0.51460 0.50240 1.00000 0.00600
O2 0.19270 0.52510 0.16400 1.00000 0.00500
O3 0.31380 0.51640 0.83400 1.00000 0.00400
O4 0.41540 0.75000 0.08220 1.00000 0.00500
O5 0.44980 0.75000 0.35550 1.00000 0.00600
O6 0.08420 0.25000 0.93150 1.00000 0.00600
O7 0.43920 0.25000 0.36830 1.00000 0.01100
O8 0.07120 0.75000 0.89490 1.00000 0.00200
O9 0.09020 0.75000 0.63590 1.00000 0.00600
O10 -0.00550 0.75000 0.35710 1.00000 0.00800
O11 0.41330 0.25000 0.07350 1.00000 0.00500
H1 0.07650 0.25000 -0.13700 0.50000 ?
H1* 0.07850 0.25000 0.64340 0.50000 ?
H2 0.33450 0.25000 0.08630 0.50000 ?
H2* 0.18540 0.25000 -0.04700 0.50000 ?
H3 0.44230 0.25000 0.29920 0.50000 ?
H3* 0.34010 0.25000 0.18420 0.50000 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:30+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mn1'  converted to 'Mn1_1'
duplicated label 'Mn1' at index 3 converted to 'Mn1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007356
