#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017476.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_9017476
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;
 Experimental crystal structure determination
;
_journal_name_full               'ICSD Communications'
_journal_paper_doi               10.25505/fiz.icsd.cc25lg8j
_journal_volume                  2020
_journal_year                    2020
_chemical_compound_source        'Tierra Amarilla, Chile'
_chemical_formula_sum            'Fe2 H22 O23 S3'
_chemical_name_mineral           Quenstedtite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.140
_cell_angle_beta                 101.680
_cell_angle_gamma                96.350
_cell_length_a                   6.1800
_cell_length_b                   23.583
_cell_length_c                   6.5400
_cell_formula_units_Z            2
_cell_volume                     923.305
_database_code_amcsd             0020888
_exptl_crystal_density_diffrn    2.151
_cod_data_source_file            inputs/fixed/downloads/15/15223.cif
_cod_data_source_block           15223
_cod_original_formula_sum        'Fe2 S3 O23 H22'
_cod_database_code               9017476
loop_
_space_group_symop_operation_xyz
x,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
Fe1 0.14137 0.11476 0.33701 0.01515
Fe2 0.53182 0.38163 0.75681 0.01317
S1 0.44551 0.07694 0.76219 0.01462
O1 0.32900 0.03027 0.84930 0.03010
O2 0.55990 0.12114 0.92830 0.02790
O3 0.60020 0.05529 0.64420 0.02660
O4 0.27380 0.10345 0.62160 0.03210
S2 0.26355 0.28108 0.95800 0.01393
O5 0.07750 0.31377 0.96840 0.02640
O6 0.40580 0.28355 0.16640 0.02440
O7 0.18770 0.22156 0.87230 0.02620
O8 0.39230 0.30668 0.80780 0.02340
S3 0.87177 0.42671 0.20906 0.01386
O9 0.77130 0.47237 0.30260 0.03100
O10 0.94620 0.38796 0.36560 0.02430
O11 0.05480 0.44950 0.11780 0.02660
O12 0.69800 0.39214 0.04200 0.03300
O13 0.01010 0.13265 0.04460 0.02100
H13A 0.06410 0.16110 -0.00170 0.02500
H13B -0.12540 0.12860 0.00100 0.02500
O14 0.05560 0.18620 0.45520 0.02690
H14A 0.08200 0.19830 0.57970 0.03200
H14B -0.02000 0.20780 0.38820 0.03200
O15 0.20530 0.03927 0.21110 0.02660
H15A 0.25790 0.04270 0.10640 0.03200
H15B 0.26660 0.01520 0.27800 0.03200
O16 0.42770 0.15317 0.28950 0.03050
H16A 0.48360 0.15020 0.18620 0.03700
H16B 0.51180 0.17600 0.37920 0.03700
O17 -0.15740 0.07277 0.34790 0.02700
H17A -0.19400 0.04009 0.28990 0.03200
H17B -0.22900 0.07710 0.43950 0.03200
O18 0.66740 0.45735 0.67990 0.02510
H18A 0.68000 0.45990 0.55810 0.03000
H18B 0.75900 0.48180 0.75580 0.03000
O19 0.37540 0.36958 0.45140 0.02160
H19A 0.38810 0.34190 0.37300 0.02600
H19B 0.24740 0.37730 0.41900 0.02600
O20 0.28100 0.42308 0.81610 0.02360
H20A 0.26200 0.45486 0.77760 0.02800
H20B 0.21710 0.41810 0.91300 0.02800
O21 0.76900 0.34071 0.65840 0.02120
H21A 0.87080 0.33360 0.75090 0.02500
H21B 0.82310 0.35370 0.56420 0.02500
O22 0.63720 0.21392 0.63170 0.04630
H22A 0.61700 0.20250 0.74270 0.05600
H22B 0.63300 0.24866 0.63840 0.05600
O23 0.82670 0.24963 0.21520 0.04650
H23A 0.89610 0.27210 0.15420 0.05600
H23B 0.70610 0.26080 0.21820 0.05600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020888
