#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000986.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_9000986
loop_
_publ_author_name
'Effenberger, H.'
'Pertlik, F.'
'Zemann, J.'
_publ_section_title
;
 Refinement of the crystal structure of krausite: a mineral with an
 interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond
;
_journal_name_full               'American Mineralogist'
_journal_page_first              202
_journal_page_last               205
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum            'Fe H2 K O9 S2'
_chemical_name_mineral           Krausite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.76
_cell_angle_gamma                90
_cell_length_a                   7.920
_cell_length_b                   5.146
_cell_length_c                   9.014
_cell_volume                     358.305
_exptl_crystal_density_diffrn    2.828
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1007'
_[local]_cod_chemical_formula_sum_orig 'K Fe S2 O9 H2'
_cod_database_code               9000986
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.57460 0.25000 0.21500 ?
Fe 0.08960 0.25000 0.22780 ?
S1 0.66530 0.25000 0.65310 ?
O1 0.73990 0.25000 0.51910 ?
O2 0.47940 0.25000 0.62100 ?
O3 0.72870 0.01790 0.74990 ?
S2 0.15540 0.25000 0.88170 ?
O4 0.06190 0.25000 0.00620 ?
O5 0.34140 0.25000 0.93540 ?
O6 0.10140 0.01670 0.78610 ?
O7 0.10350 0.25000 0.45540 ?
H 0.14500 0.36800 0.48800 0.00887
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.01355 0.02444 0.02318 0.00000 0.00228 0.00000
Fe 0.01571 0.01254 0.01507 0.00000 0.00367 0.00000
S1 0.01583 0.01279 0.01976 0.00000 0.00013 0.00000
O1 0.03394 0.02343 0.02267 0.00000 0.00582 0.00000
O2 0.01444 0.03103 0.04015 0.00000 -0.00317 0.00000
O3 0.02331 0.01545 0.02647 0.00798 0.00823 0.00481
S2 0.01254 0.01026 0.01495 0.00000 0.00393 0.00000
O4 0.02254 0.01153 0.01608 0.00000 0.00646 0.00000
O5 0.01153 0.03217 0.02748 0.00000 -0.00089 0.00000
O6 0.02178 0.01558 0.02419 -0.00494 0.01076 -0.00583
O7 0.03546 0.02254 0.02128 0.00000 0.00240 0.00000