#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000137.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000137
loop_
_publ_author_name
'Graeber E J'
'Morosin B'
'Rosenzweig A'
_publ_section_title
;
 The crystal structure of krausite, KFe(SO4)2.H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1929
_journal_page_last               1936
_journal_volume                  50
_journal_year                    1965
_chemical_formula_sum            'Fe H2 K O9 S2'
_[local]_cod_chemical_formula_sum_orig 'Fe K S2 O9 H2'
_chemical_name_mineral           Krausite
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.75
_cell_angle_gamma                90
_cell_length_a                   7.908
_cell_length_b                   5.152
_cell_length_c                   8.988
_cell_volume                     357.160
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
Fe 0.08920 0.25000 0.22770
K 0.57420 0.25000 0.21530
S1 0.66550 0.25000 0.65330
S2 0.15550 0.25000 0.88120
O1 0.74010 0.25000 0.51910
O2 0.47790 0.25000 0.62420
O3 0.72790 0.01710 0.74940
O4 0.06020 0.25000 0.00570
O5 0.34160 0.25000 0.93630
O6 0.10150 0.01540 0.78480
Wat7 0.10690 0.25000 0.45630
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
Fe 0.01521 0.01996 0.01003 0.00000 -0.00227 0.00000
K 0.01782 0.03964 0.02302 0.00000 -0.00177 0.00000
S1 0.01612 0.02023 0.01482 0.00000 -0.00370 0.00000
S2 0.01162 0.01773 0.01094 0.00000 -0.00153 0.00000
O1 0.03546 0.03527 0.01827 0.00000 0.00284 0.00000
O2 0.01815 0.03097 0.04483 0.00000 -0.01530 0.00000
O3 0.02961 0.02541 0.02320 0.01479 0.01142 0.01147
O4 0.02538 0.02629 0.00750 0.00000 -0.00525 0.00000
O5 0.01640 0.04378 0.02102 0.00000 -0.00940 0.00000
O6 0.02670 0.02480 0.02128 -0.01235 0.01440 -0.01164
Wat7 0.03410 0.03792 0.01249 0.00000 0.00056 0.00000
_cod_database_code 9000137