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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013694.cif $
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#
# 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_9013694
loop_
_publ_author_name
'Nagashima, M.'
'Akasaka, M.'
'Minakawa, T.'
'Libowitzky, E.'
'Armbruster, T.'
_publ_section_title
;
 Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth
 Locality: Molinello, Italy
 Sample Number: 6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1440
_journal_page_last               1449
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'Al3 H3 Mn2 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                 108.985
_cell_angle_gamma                90
_cell_length_a                   8.716
_cell_length_b                   5.799
_cell_length_c                   9.794
_cell_volume                     468.101
_exptl_crystal_density_diffrn    3.562
_[local]_cod_chemical_formula_sum_orig 'Mn2 Al3 Si3 O14 H3'
_cod_database_code               9013694
loop_
_symmetry_equiv_pos_as_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
Mn1 0.16990 0.25000 0.31320
Mn2 0.27160 0.25000 0.67530
Al1 0.50000 0.00000 0.50000
Al2 0.50000 0.00000 0.00000
Al3 0.00000 0.50000 0.00000
Si1 0.30720 0.75000 0.19190
Si2 0.20640 0.75000 0.80760
Si3 0.15450 0.75000 0.49450
O1 0.26170 0.51400 0.50150
O2 0.19120 0.52500 0.16390
O3 0.31340 0.52100 0.83280
O4 0.41400 0.75000 0.08050
O5 0.44800 0.75000 0.35100
O-H6 0.08500 0.25000 0.92880
O-H7 0.43800 0.25000 0.36950
O8 0.07320 0.75000 0.89390
O9 0.09010 0.75000 0.63760
O10 -0.00800 0.75000 0.35680
O-H11 0.41300 0.25000 0.07230
_journal_paper_doi 10.2138/am.2009.3223