#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013390.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_9013390
loop_
_publ_author_name
'Hatert, F.'
'Fransolet, A. M.'
'Wouters, J.'
'Bernhardt, H. J.'
_publ_section_title
;
 The crystal structure of sursassite from the Lienne Valley,
 Stavelot Massif, Belgium
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              993
_journal_page_last               998
_journal_paper_doi               10.1127/0935-1221/2008/0020-1890
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'Lienne syncline, Stravelot Massif, Belgium'
_chemical_formula_sum            'Al2.89 Ca0.21 H3 Mn1.9 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                 108.91
_cell_angle_gamma                90
_cell_length_a                   8.697
_cell_length_b                   5.787
_cell_length_c                   9.769
_cell_volume                     465.133
_database_code_amcsd             0007270
_exptl_crystal_density_diffrn    3.585
_cod_original_formula_sum        'Mn1.9 Ca.21 Al2.89 Si3 O14 H3'
_cod_database_code               9013390
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
MnMn1 0.16750 0.25000 0.31370 0.79000 0.01470
CaMn1 0.16750 0.25000 0.31370 0.21000 0.01470
Mn2 0.26750 0.25000 0.67500 1.00000 0.01870
AlAl1 0.50000 0.00000 0.50000 0.89000 0.01160
MnAl1 0.50000 0.00000 0.50000 0.11000 0.01160
Al2 0.50000 0.00000 0.00000 1.00000 0.00980
Al3 0.00000 0.50000 0.00000 1.00000 0.00840
Si1 0.30740 0.75000 0.19250 1.00000 0.00880
Si2 0.20670 0.75000 0.80760 1.00000 0.00910
Si3 0.15570 0.75000 0.49370 1.00000 0.01140
O1 0.26460 0.51340 0.50190 1.00000 0.01450
O2 0.19120 0.52370 0.16430 1.00000 0.01060
O3 0.31390 0.51680 0.83330 1.00000 0.01280
O4 0.41490 0.75000 0.08210 1.00000 0.00920
O5 0.44910 0.75000 0.35380 1.00000 0.01170
O6 0.08430 0.25000 0.92920 0.50000 0.01130
O-H6 0.08430 0.25000 0.92920 0.50000 0.01130
O7 0.43850 0.25000 0.36720 0.50000 0.01250
O-H7 0.43850 0.25000 0.36720 0.50000 0.01250
O8 0.07120 0.75000 0.89390 1.00000 0.01020
O9 0.09190 0.75000 0.63720 1.00000 0.01040
O-H10 -0.00850 0.75000 0.35680 1.00000 0.01700
O-H11 0.41080 0.25000 0.07420 1.00000 0.01210