#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/09/9000986.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_formula_units_Z            2
_cell_length_a                   7.920
_cell_length_b                   5.146
_cell_length_c                   9.014
_cell_volume                     358.305
_database_code_amcsd             0001008
_exptl_crystal_density_diffrn    2.828
_cod_original_formula_sum        'K Fe S2 O9 H2'
_cod_database_code               9000986
loop_
_space_group_symop_operation_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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001008
2 ROD 1000137
3 ROD 1000313
