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#$Date$
#$Revision$
#$URL$
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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_9010601
loop_
_publ_author_name
'Majzlan, J.'
'Kiefer, B.'
_publ_section_title
;
 An X-ray and neutron-diffraction study of synthetic ferricopiapite,
 Fe14/3(SO4)6(OD,OH)2(D2O,H2O)20, and ab-initio calculations on the structure of
 magnesiocopiapite MgFe4(SO4)6(OH)2(H2O)20
 Note: hypothetical structure from ab-initio calculations
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1227
_journal_page_last               1237
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Fe4 H42 Mg O46 S6'
_chemical_name_mineral           Magnesiocopiapite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.49
_cell_angle_beta                 102.71
_cell_angle_gamma                98.71
_cell_length_a                   7.5515
_cell_length_b                   18.601
_cell_length_c                   7.4460
_cell_volume                     999.446
_[local]_cod_data_source_file    05652.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Mg Fe4 S6 O46 H42'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
MgA 0.00000 0.00000 0.00000
Fe1 0.78360 0.31570 0.53760
Fe2 0.60770 0.66950 0.81630
S1 0.83820 0.74050 0.23610
S2 0.80590 0.42070 0.20860
S3 0.62990 0.19210 0.17710
O1 0.75490 0.67730 0.08120
O2 0.69130 0.76940 0.30670
O3 0.04880 0.29150 0.60720
O4 0.04270 0.20290 0.82900
O5 0.60950 0.39550 0.09950
O6 0.82300 0.49280 0.32080
O7 0.86190 0.36430 0.33180
O8 0.93040 0.42600 0.08040
O9 0.52990 0.11630 0.14570
O10 0.50240 0.75730 0.88590
O11 0.77770 0.19950 0.07330
O12 0.71330 0.21410 0.38280
O-h13 0.46710 0.65930 0.55470
Ow14 0.68260 0.27540 0.75380
Ow15 0.87850 0.41220 0.71130
Ow16 0.23590 0.94720 0.09130
Ow17 0.70460 0.57430 0.75140
Ow18 0.03310 0.98410 0.73330
Ow19 0.83610 0.72820 0.74340
Ow20 0.15950 0.10120 0.04460
Ow21 0.75580 0.92310 0.43430
Ow22 0.51390 0.55660 0.27770
Ow23 0.59660 0.08010 0.54770
H1 0.49540 0.62210 0.46410
H2 0.25970 0.75120 0.14680
H3 0.45360 0.73870 0.26600
H4 0.10860 0.58690 0.15230
H5 0.01310 0.55410 0.30820
H6 0.22080 0.89730 0.02290
H7 0.35140 0.97290 0.07230
H8 0.16500 0.42650 0.18800
H9 0.37090 0.47590 0.25580
H10 0.88230 0.98220 0.31930
H11 0.06970 0.04190 0.37170
H12 0.14510 0.27960 0.38350
H13 0.04280 0.25030 0.17410
H14 0.29550 0.11030 0.08860
H15 0.12750 0.13900 0.96430
H16 0.62720 0.92740 0.44480
H17 0.74780 0.87050 0.39390
H18 0.63560 0.54050 0.29430
H19 0.49280 0.57730 0.15970
H20 0.67870 0.07350 0.66490
H21 0.65420 0.12390 0.50510