#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012606.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_9012606
loop_
_publ_author_name
'Suesse, P.'
_publ_section_title
;
 Die kristallstruktur des botryogens
 Locality: Quetena, Chile
;
_journal_name_full               Naturwissenschaften
_journal_page_first              139
_journal_page_last               139
_journal_volume                  54
_journal_year                    1967
_chemical_formula_sum            'Fe1.08 H15 Mg0.2 Mn0.25 O16 S2 Zn0.47'
_chemical_name_mineral           Botryogen
_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                 100.00
_cell_angle_gamma                90
_cell_length_a                   10.51
_cell_length_b                   17.85
_cell_length_c                   7.14
_cell_volume                     1319.139
_exptl_crystal_density_diffrn    2.240
_[local]_cod_chemical_formula_sum_orig 'Fe1.08 Zn.47 Mn.25 Mg.2 S2 O16 H15'
_cod_database_code               9012606
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
FeM11 0.00000 0.00000 0.00000 1.00000 0.01013
FeM12 0.00000 0.00000 0.50000 1.00000 0.01013
ZnM2 0.40800 0.18300 0.34900 0.47000 0.01013
MnM2 0.40800 0.18300 0.34900 0.25000 0.01013
MgM2 0.40800 0.18300 0.34900 0.20000 0.01013
FeM2 0.40800 0.18300 0.34900 0.08000 0.01013
S1 0.09400 0.13800 0.27900 1.00000 0.01013
S2 0.70800 0.06900 0.88300 1.00000 0.01013
O1 0.01000 0.10500 0.11900 1.00000 0.01013
O2 0.21600 0.16500 0.23000 1.00000 0.01013
O3 0.11500 0.08100 0.42800 1.00000 0.01013
O4 0.02100 0.19800 0.35300 1.00000 0.01013
O5 0.74000 0.11600 0.74200 1.00000 0.01013
O6 0.81100 0.01000 0.92500 1.00000 0.01013
O7 0.71100 0.11200 0.04800 1.00000 0.01013
O8 0.58300 0.03500 0.82300 1.00000 0.01013
O-H 0.01400 0.03000 0.75000 1.00000 0.01013
Wat1 0.45000 0.11300 0.11900 1.00000 0.01013
Wat2 0.60300 0.20600 0.46700 1.00000 0.01013
Wat3 0.33600 0.24800 0.56100 1.00000 0.01013
Wat4 0.83000 0.06700 0.42000 1.00000 0.01013
Wat5 0.91600 0.22200 0.68100 1.00000 0.01013
Wat6 0.20800 0.16200 0.82200 1.00000 0.01013
Wat7 0.41400 0.08800 0.52800 1.00000 0.01013