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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013690.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_9013690
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: New Brunswick, Canada
 Sample Number: 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1440
_journal_page_last               1449
_journal_paper_doi               10.2138/am.2009.3223
_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                 108.953
_cell_angle_gamma                90
_cell_length_a                   8.709
_cell_length_b                   5.7939
_cell_length_c                   9.779
_cell_volume                     466.688
_exptl_crystal_density_diffrn    3.573
_cod_original_formula_sum        'Mn2 Al3 Si3 O14 H3'
_cod_database_code               9013690
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 0.17000 0.25000 0.31310
Mn2 0.27170 0.25000 0.67480
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 0.19170
Si2 0.20650 0.75000 0.80670
Si3 0.15450 0.75000 0.49410
O1 0.26010 0.51320 0.50050
O2 0.19070 0.52460 0.16300
O3 0.31420 0.51770 0.83320
O4 0.41410 0.75000 0.08070
O5 0.44870 0.75000 0.35150
O6 0.08480 0.25000 0.92940
O7 0.43730 0.25000 0.36900
O8 0.07140 0.75000 0.89350
O9 0.08930 0.75000 0.63660
O10 -0.01120 0.75000 0.35650
O11 0.41210 0.25000 0.07280
H6A 0.06000 0.25000 0.82400
H7 0.44000 0.25000 0.26900
H11A 0.29320 0.25000 0.03400