#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011081.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_9011081
loop_
_publ_author_name
'Susse, P.'
_publ_section_title
;
 Die kristallstruktur des botryogens
 Locality: Rammelsberg mine near Goslar, Germany
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              760
_journal_page_last               767
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Fe1.08 H15 Mg0.2 Mn0.25 O16 S2 Zn0.47'
_chemical_name_mineral           Zincobotryogen
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.13
_cell_angle_gamma                90
_cell_length_a                   10.526
_cell_length_b                   17.872
_cell_length_c                   7.136
_cell_volume                     1321.502
_[local]_cod_data_source_file    08640.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Zn.47 Mn.25 Mg.2 Fe1.08 S2 O16 H15'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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
Zn2 0.40780 0.18210 0.34850 0.47000 0.02064
Mn2 0.40780 0.18210 0.34850 0.25000 0.02064
Mg2 0.40780 0.18210 0.34850 0.20000 0.02064
Fe2 0.40780 0.18210 0.34850 0.08000 0.02064
Fe11 0.00000 0.00000 0.00000 1.00000 0.01811
Fe12 0.00000 0.00000 0.50000 1.00000 0.01938
S1 0.09290 0.13850 0.27990 1.00000 0.00241
S2 0.70850 0.06850 0.88450 1.00000 0.00317
O1 0.01100 0.10590 0.11060 1.00000 0.01064
O2 0.21620 0.16130 0.23300 1.00000 0.01862
O3 0.11750 0.08070 0.42900 1.00000 0.01596
O4 0.02470 0.20190 0.34400 1.00000 0.02495
O5 0.74320 0.11480 0.72910 1.00000 0.01874
O6 0.80750 0.00850 0.93090 1.00000 0.01558
O7 0.70770 0.11280 0.05420 1.00000 0.02381
O8 0.58290 0.03380 0.82190 1.00000 0.01836
O-H9 0.02190 0.04320 0.75100 1.00000 0.01330
Wat1 0.45160 0.11610 0.12730 1.00000 0.02292
Wat2 0.59750 0.20550 0.45820 1.00000 0.02558
Wat3 0.33740 0.24730 0.55700 1.00000 0.02292
Wat4 0.83180 0.06170 0.42130 1.00000 0.02001
Wat5 0.91290 0.22460 0.67190 1.00000 0.02394
Wat6 0.20680 0.16060 0.82440 1.00000 0.03204
Wat7 0.40360 0.08880 0.52640 1.00000 0.03128
_cod_database_code 9011081