#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010565.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_9010565
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The effect of differences in coordination on ordering of
 polyvalent cations in close-packed structures: The crystal
 structure of arakiite and comparison with hematolite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1471
_journal_page_last               1482
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum
'Al0.74 As3 Fe1.26 H13.616 Mg4.23 Mn8.06 O34 Zn0.71'
_chemical_name_mineral           Arakiite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.52
_cell_angle_gamma                90
_cell_length_a                   14.236
_cell_length_b                   8.206
_cell_length_c                   24.225
_cell_volume                     2824.641
_[local]_cod_data_source_file    05167.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig
'Zn.71 Mn8.06 Fe1.26 Mg4.23 Al.74 As3 O34 H13.616'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+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
Zn1 0.00000 0.24340 0.00000 0.71000 0.00850
Mn1 0.00000 0.24340 0.00000 0.29000 0.00850
Mn1 0.91370 0.37110 0.12970 1.00000 0.01180
Mn2 0.68360 0.38970 0.12810 1.00000 0.01300
Mn3 0.78710 0.03120 0.12920 1.00000 0.01190
Fe4 0.13050 0.26620 0.12850 1.00000 0.00880
Mn5 0.98950 0.00260 0.22970 1.00000 0.00910
Mn6 0.34380 0.16960 0.23060 1.00000 0.00990
Mn7 0.58300 0.11770 0.22980 1.00000 0.01030
Mn8 0.48160 0.26130 0.34040 0.80000 0.01020
Mg8 0.48160 0.26130 0.34040 0.20000 0.01020
Mn9 0.84860 0.47370 0.42920 0.10000 0.01250
Mg9 0.84860 0.47370 0.42920 0.90000 0.01250
Mn10 0.92170 0.11470 0.42940 0.13000 0.01330
Mg10 0.92170 0.11470 0.42940 0.87000 0.01330
Mn11 0.06070 0.40540 0.43110 0.31000 0.00790
Mg11 0.06070 0.40540 0.43110 0.69000 0.00790
Mn12 0.28020 0.32920 0.43160 0.28000 0.00880
Mg12 0.28020 0.32920 0.43160 0.72000 0.00880
Mn13 0.13050 0.03830 0.42780 0.15000 0.00730
Mg13 0.13050 0.03830 0.42780 0.85000 0.00730
Fe14 0.70470 0.18590 0.43070 0.26000 0.00950
Al14 0.70470 0.18590 0.43070 0.74000 0.00950
As1 0.14640 0.26240 0.30840 1.00000 0.00770
As2 0.80510 0.26390 0.22820 1.00000 0.00940
As3 0.45950 0.26390 0.10910 1.00000 0.00750
O1 0.88700 0.15600 0.18930 1.00000 0.01250
O2 0.70500 0.19000 0.18840 1.00000 0.01160
O3 0.81200 0.44400 0.18890 1.00000 0.01560
O4 0.03500 0.21600 0.28660 1.00000 0.01710
O5 0.17300 0.45300 0.28650 1.00000 0.01620
O6 0.22500 0.12600 0.28540 1.00000 0.01470
O7 0.15400 0.25900 0.38030 1.00000 0.00950
O8 0.40800 0.09200 0.08480 1.00000 0.01520
O9 0.56900 0.27700 0.08630 1.00000 0.01450
O10 0.46600 0.26100 0.17910 1.00000 0.01240
O11 0.39500 0.42600 0.08530 1.00000 0.01500
O-H1 0.00900 0.21900 0.08230 1.00000 0.00660
O-H2 0.62600 0.31800 0.47720 1.00000 0.01070
O-H3 0.39700 0.41500 0.47920 1.00000 0.01230
O-H4 0.46600 0.02900 0.48030 1.00000 0.01630
O-H5 0.10700 0.06500 0.17780 1.00000 0.01150
O-H6 0.04800 0.39600 0.17830 1.00000 0.01540
O-H7 0.24500 0.32200 0.17880 1.00000 0.01100
O-H8 0.15800 0.45700 0.08290 1.00000 0.01150
O-H9 0.20400 0.11200 0.08210 1.00000 0.01270
O-H10 0.72300 0.38500 0.38810 1.00000 0.01450
O-H11 0.79000 0.05400 0.38900 1.00000 0.01440
O-H12 0.59400 0.11600 0.38360 1.00000 0.01330
O-H13 0.82100 0.25500 0.47220 1.00000 0.01430
O-H14 0.18600 0.48600 0.47260 1.00000 0.01220
O-H15 0.36200 0.18100 0.38270 1.00000 0.01280
O-H16 0.93800 0.33000 0.38820 1.00000 0.00790
O-H17 0.25600 0.11100 0.47140 1.00000 0.01730
O-H18 0.04400 0.18400 0.47140 1.00000 0.00930
O-H19 0.50800 0.49000 0.37980 1.00000 0.01360
O-H20 0.46200 0.07000 0.27810 1.00000 0.01290
O-H21 0.38600 0.38200 0.27780 1.00000 0.01180
O-H22 0.58300 0.33700 0.27730 1.00000 0.01500
O-H23 0.79300 0.26200 0.08600 1.00000 0.00950
_cod_database_code 9010565