#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014079.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_9014079
loop_
_publ_author_name
'Mereiter, K.'
'Vollenkle, H.'
_publ_section_title
;
 Die Kristallstruktur von beta-pentakalium-[mu3-oxo-hexa-mu-sulfato-
 triquatriesen(III)]-Heptahydrat - eine monokline Modifikation des
 Masschen Salzes
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              378
_journal_page_last               384
_journal_paper_doi               10.1107/S0567740878003180
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H20 K5 O35 S6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.38
_cell_angle_gamma                90
_cell_length_a                   9.491
_cell_length_b                   18.474
_cell_length_c                   18.109
_cell_formula_units_Z            4
_cell_volume                     3172.434
_database_code_amcsd             0019784
_exptl_crystal_density_diffrn    2.378
_cod_original_formula_sum        'K5 Fe3 S6 O35 H20'
_cod_database_code               9014079
_amcsd_formula_title             beta-K5Fe3O(SO4)6*10H2O
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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_U_iso_or_equiv
K1 0.54292 0.15530 0.24569 ?
K2 0.63730 0.22467 0.03809 ?
K3 0.27069 0.10196 0.04945 ?
K4 0.12321 0.20390 0.27225 ?
K5 0.32772 0.11218 0.44202 ?
Fe1 0.31502 0.41637 0.25680 ?
Fe2 0.63302 0.40832 0.34178 ?
Fe3 0.59817 0.39747 0.15754 ?
S1 0.38938 0.52069 0.39218 ?
S2 0.39733 0.29594 0.38248 ?
S3 0.77980 0.52338 0.24094 ?
S4 0.81386 0.29505 0.24462 ?
S5 0.36347 0.51355 0.10713 ?
S6 0.31755 0.29533 0.12788 ?
O1 0.32850 0.50850 0.31600 ?
O2 0.50770 0.46880 0.40520 ?
O3 0.28250 0.50640 0.44560 ?
O4 0.44140 0.59410 0.39770 ?
O5 0.30590 0.35450 0.34860 ?
O6 0.54770 0.31700 0.37540 ?
O7 0.36980 0.29000 0.46010 ?
O8 0.37370 0.22820 0.34360 ?
O9 0.73050 0.50070 0.31490 ?
O10 0.76460 0.46130 0.18930 ?
O11 0.92970 0.54230 0.24900 ?
O12 0.69890 0.58520 0.21480 ?
O13 0.79140 0.34820 0.30470 ?
O14 0.69800 0.30450 0.18660 ?
O15 0.95000 0.31000 0.21380 ?
O16 0.80670 0.22170 0.27200 ?
O17 0.50760 0.48150 0.10640 ?
O18 0.28490 0.47790 0.16590 ?
O19 0.29030 0.50080 0.03650 ?
O20 0.37950 0.58970 0.12200 ?
O21 0.45030 0.33200 0.10800 ?
O22 0.27190 0.32660 0.19900 ?
O23 0.21190 0.31010 0.06960 ?
O24 0.34300 0.21910 0.13870 ?
O25 0.51530 0.40890 0.25130 ?
O26 0.10000 0.42410 0.26770 ?
O27 0.75910 0.40420 0.43820 ?
O28 0.70530 0.38540 0.06050 ?
O29 0.00330 0.06880 0.09920 ?
O30 0.91860 0.21250 0.07730 ?
O31 0.98140 0.40500 0.06070 ?
O32 0.96070 0.55670 0.08650 ?
O33 0.92830 0.73100 0.07250 ?
O34 0.96270 0.88350 0.06700 ?
O35 0.78190 0.20850 0.42990 ?
H1 0.05100 0.45800 0.25900 0.05070
H2 0.05900 0.38700 0.24900 0.05070
H3 0.74100 0.43600 0.47300 0.05070
H4 0.85500 0.40000 0.43100 0.05070
H5 0.70800 0.42200 0.04000 0.05070
H6 0.81800 0.37600 0.06100 0.05070
H7 -0.08000 0.04200 0.08100 0.07600
H8 0.02400 0.05000 0.15100 0.07600
H9 0.92300 0.24200 0.12000 0.07600
H10 0.94800 0.16300 0.08900 0.07600
H11 0.05700 0.37300 0.08300 0.07600
H12 -0.00100 0.44000 0.07300 0.07600
H13 0.00200 0.57900 0.13500 0.07600
H14 0.99000 0.58800 0.05500 0.07600
H15 0.89500 0.73500 0.02100 0.07600
H16 0.02200 0.71700 0.07100 0.07600
H17 0.91800 0.90200 0.09900 0.07600
H18 0.94700 0.83100 0.07200 0.07600
H19 0.78700 0.22900 0.38800 0.07600
H20 0.74900 0.17100 0.42200 0.00100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019784
