#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014105.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_9014105
loop_
_publ_author_name
'Armbruster, T.'
_publ_section_title
;
 Cation distribution in Mg, Mn-bearing babingtonite from Arvigo,
 Val Calanca, Grisons, Switzerland
 Note: Sample NMBE 34974
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              279
_journal_page_last               284
_journal_volume                  80
_journal_year                    2000
_chemical_compound_source        'Arvigo, Val Calanca, Grisons, Switzerland'
_chemical_formula_sum            'Al0.03 Ca2 Fe1.366 H Mg0.344 Mn0.26 O15 Si5'
_chemical_name_mineral           Babingtonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.10
_cell_angle_beta                 93.92
_cell_angle_gamma                112.08
_cell_length_a                   7.480
_cell_length_b                   12.159
_cell_length_c                   6.678
_cell_volume                     560.910
_database_code_amcsd             0018475
_exptl_crystal_density_diffrn    3.324
_[local]_cod_chemical_formula_sum_orig
'Ca2 Fe1.366 Mn.26 Mg.344 Al.03 Si5 H O15'
_cod_original_cell_volume        560.911
_cod_database_code               9014105
loop_
_space_group_symop_operation_xyz
x,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
Cal 0.15700 0.94142 0.85701 1.00000 0.01520
Ca2 0.28326 0.52021 0.69645 1.00000 0.01216
Fe1 0.05046 0.64393 0.93885 0.52500 0.00963
Mn1 0.05046 0.64393 0.93885 0.26000 0.00963
Mg1 0.05046 0.64393 0.93885 0.21500 0.00963
Fe2 0.18873 0.23571 0.81487 0.84100 0.00833
Mg2 0.18873 0.23571 0.81487 0.12900 0.00833
Al2 0.18873 0.23571 0.81487 0.03000 0.00833
Si1 0.76670 0.05336 0.65930 1.00000 0.01013
Si2 0.85350 0.31377 0.57500 1.00000 0.00874
Si3 0.63850 0.44492 0.79030 1.00000 0.00798
Si4 0.72600 0.71363 0.69060 1.00000 0.00887
Si5 0.50780 0.83622 0.89340 1.00000 0.01001
H1 0.78600 0.92800 0.47200 1.00000 0.04939
O1 0.78930 0.98780 0.46540 1.00000 0.01621
O2 0.95130 0.07980 0.81580 1.00000 0.01267
O3 0.73840 0.17110 0.56480 1.00000 0.01229
O4 0.02150 0.33920 0.75360 1.00000 0.01115
O5 0.07110 0.62100 0.63520 1.00000 0.01191
O6 0.69230 0.37040 0.62600 1.00000 0.01153
O7 0.41550 0.38460 0.84190 1.00000 0.01178
O8 0.79580 0.47370 0.97400 1.00000 0.01127
O9 0.64350 0.56890 0.66270 1.00000 0.01026
Ol0 0.88320 0.75480 0.87600 1.00000 0.01191
O11 0.20000 0.22090 0.52030 1.00000 0.01279
O12 0.53300 0.73740 0.75050 1.00000 0.01165
O13 0.28890 0.79990 0.94410 1.00000 0.01393
O14 0.33860 0.14230 0.91600 1.00000 0.01507
O15 0.57470 0.96760 0.77530 1.00000 0.01381