#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# 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_9010600
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
 Locality: synthetic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1227
_journal_page_last               1237
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'D42 Fe4.633 O46 S6'
_chemical_name_mineral           Ferricopiapite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.933
_cell_angle_beta                 102.212
_cell_angle_gamma                98.900
_cell_length_a                   7.3926
_cell_length_b                   18.3806
_cell_length_c                   7.3361
_cell_volume                     957.232
_[local]_cod_data_source_file    05651.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Fe4.633 S6 O46 D42'
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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
FeA 0.00000 0.00000 0.00000 0.63300 0.01500
Fe1 0.78710 0.31540 0.55070 1.00000 0.01400
Fe2 0.59500 0.66950 0.80520 1.00000 0.01500
S1 0.82910 0.73510 0.21890 1.00000 0.03000
S2 0.81970 0.41890 0.22320 1.00000 0.01800
S3 0.64050 0.19480 0.19880 1.00000 0.03100
O1 0.73600 0.66980 0.08100 1.00000 0.02900
O2 0.69100 0.76710 0.30500 1.00000 0.00700
O3 0.04700 0.29390 0.62500 1.00000 0.04300
O4 0.05600 0.20620 0.85200 1.00000 0.01600
O5 0.62800 0.39210 0.11000 1.00000 0.00800
O6 0.84600 0.49230 0.33500 1.00000 0.02700
O7 0.88000 0.36140 0.33600 1.00000 0.00800
O8 0.93600 0.42150 0.08400 1.00000 0.02500
O9 0.56000 0.11560 0.17400 1.00000 0.01400
O10 0.51000 0.76020 0.86600 1.00000 0.00400
O11 0.78800 0.21300 0.09300 1.00000 0.02400
O12 0.72600 0.21900 0.40000 1.00000 0.03100
O-h13 0.45900 0.66230 0.53900 1.00000 0.01400
Ow14 0.69500 0.27250 0.75700 1.00000 0.03700
Ow15 0.85900 0.41130 0.72600 1.00000 0.01200
Ow16 0.23200 0.94780 0.08500 1.00000 0.13400
Ow17 0.69200 0.57230 0.76000 1.00000 0.02000
Ow18 0.05000 0.98390 0.73500 1.00000 0.15400
Ow19 0.83000 0.72980 0.74200 1.00000 0.03300
Ow20 0.17800 0.09170 0.04900 1.00000 0.10600
Ow21 0.77000 0.91000 0.44600 1.00000 0.07600
Ow22 0.53400 0.55970 0.28600 1.00000 0.02400
Ow23 0.64300 0.07400 0.56500 1.00000 0.11000
D1 0.49500 0.62630 0.45800 1.00000 0.00100
D2 0.74600 0.25370 0.87300 1.00000 0.01500
D3 0.55700 0.26120 0.74300 1.00000 0.00900
D4 0.90000 0.41470 0.86400 1.00000 0.06100
D5 0.95300 0.44700 0.68300 1.00000 0.01800
D6 0.29300 0.93570 0.21600 1.00000 0.12400
D7 0.30200 0.94420 -0.01800 1.00000 0.15900
D8 0.82800 0.57100 0.80900 1.00000 0.01200
D9 0.62200 0.52180 0.75000 1.00000 0.01700
D10 0.11300 0.02520 0.68100 1.00000 0.22500
D11 -0.07400 0.95760 0.64600 1.00000 0.09900
D12 0.83800 0.72000 0.61100 1.00000 0.05400
D13 0.95200 0.74920 0.81700 1.00000 0.03500
D14 0.31400 0.09830 0.10700 1.00000 0.16400
D15 0.15200 0.13660 -0.01100 1.00000 0.08300
D16 0.67500 0.93830 0.40100 1.00000 0.10900
D17 0.75000 0.86090 0.37700 1.00000 0.06400
D18 0.65900 0.54530 0.30900 1.00000 0.08700
D19 0.50600 0.58280 0.16800 1.00000 0.03600
D20 0.50600 0.07270 0.54200 1.00000 0.20400
D21 0.71400 0.12280 0.55100 1.00000 0.14500