#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017851.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_9017851
loop_
_publ_author_name
'Ackermann, S.'
'Lazic, B.'
'Armbruster, T.'
'Doyle, S.'
'Grevel, K. D.'
'Majzlan, J.'
_publ_section_title
;
 Thermodynamic and crystallographic properties of kornelite [Fe2(SO4)3*~7.75H2O]
 and paracoquimbite [Fe2(SO4)3*9H2O]
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1620
_journal_page_last               1628
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 H12 O19.76 S3'
_chemical_name_mineral           Kornelite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.8133
_cell_angle_gamma                90
_cell_length_a                   14.3125
_cell_length_b                   20.1235
_cell_length_c                   5.4310
_cell_formula_units_Z            4
_cell_volume                     1553.177
_database_code_amcsd             0020984
_exptl_crystal_density_diffrn    2.293
_cod_data_source_file            inputs/fixed/split/04994.cif
_cod_data_source_block           04994
_cod_original_formula_sum        'Fe2 S3 O19.76 H12'
_cod_database_code               9017851
loop_
_space_group_symop_operation_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
Fe1 0.83024 0.10292 0.29736 1.00000 0.01770
Fe2 0.83302 0.38536 0.77282 1.00000 0.01700
S1 0.64829 0.03559 0.49200 1.00000 0.01680
S2 0.89887 0.24297 0.55670 1.00000 0.01800
S3 0.84574 -0.04884 0.07160 1.00000 0.01690
O1 0.58790 0.05702 0.67190 1.00000 0.02740
O2 0.72970 0.08181 0.50360 1.00000 0.02580
O3 0.68940 -0.03050 0.55650 1.00000 0.02990
O4 0.60000 0.03345 0.24110 1.00000 0.02850
O5 0.95540 0.26888 0.37330 1.00000 0.02890
O6 0.83580 0.29533 0.63420 1.00000 0.02550
O7 0.95800 0.21632 -0.23150 1.00000 0.03270
O8 0.83300 0.19135 0.44460 1.00000 0.02870
O9 0.90480 -0.04728 -0.12830 1.00000 0.02780
O10 0.89540 -0.07560 0.30020 1.00000 0.02500
O11 0.80990 0.01883 0.10940 1.00000 0.02750
O12 0.76220 -0.09166 0.00740 1.00000 0.02630
O13 0.94220 0.36298 0.02480 1.00000 0.03020
O14 0.57290 -0.07599 -0.06640 1.00000 0.02240
O15 0.76190 -0.15293 0.52590 1.00000 0.03780
O16 0.74570 0.14130 0.01500 1.00000 0.04580
O17 0.92060 0.06040 0.56040 1.00000 0.02530
O18 0.94370 0.12510 0.13020 1.00000 0.03200
O19 0.85290 -0.25520 0.20300 0.46000 0.06400
O20 0.86140 -0.25230 0.07200 0.24000 0.06400
O21 0.86380 -0.24730 0.83700 0.40000 0.06400
O22 0.85650 -0.25890 0.66280 0.66000 0.06400
H1 0.94100 0.33400 0.13200 1.00000 0.05000
H2 0.98100 0.39300 0.06700 1.00000 0.05000
H3 0.51500 -0.06500 -0.13700 1.00000 0.05000
H4 0.59300 -0.04400 0.02500 1.00000 0.05000
H5 0.79500 -0.12000 0.48500 1.00000 0.05000
H6 0.79200 -0.18700 0.54600 1.00000 0.05000
H7 0.71700 0.11400 -0.06700 1.00000 0.05000
H8 0.70800 0.17400 0.03600 1.00000 0.05000
H9 0.90800 0.02700 0.64700 1.00000 0.05000
H10 0.98000 0.06800 0.60600 1.00000 0.05000
H11 0.93900 0.14900 0.04200 1.00000 0.05000
H12 0.98800 0.10200 0.12600 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020984
