#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014967.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_9014967
loop_
_publ_author_name
'Majzlan, J.'
'Lazic, B.'
'Armbruster, T.'
'Johnson, M. B.'
'White, M. A.'
'Fisher, R. A.'
'Plasil, J.'
'Loun, J.'
'Skoda, R.'
'Novak, M.'
_publ_section_title
;
 Crystal structure, thermodynamic properties, and paragenesis of bukovskyite,
 Fe2(AsO4)(SO4)(OH)*9H2O
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              133
_journal_page_last               148
_journal_paper_doi               10.2465/jmps.110930
_journal_volume                  107
_journal_year                    2012
_chemical_compound_source        'GroBvoigtsberg, Germany'
_chemical_formula_sum            'As Fe2 H19 O18 S'
_chemical_name_mineral           Bukovskyite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.136
_cell_angle_beta                 99.798
_cell_angle_gamma                92.864
_cell_formula_units_Z            2
_cell_length_a                   7.549
_cell_length_b                   10.305
_cell_length_c                   10.904
_cell_volume                     749.581
_database_code_amcsd             0019196
_exptl_crystal_density_diffrn    2.330
_cod_original_formula_sum        'Fe2 As S O18 H19'
_cod_database_code               9014967
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.30234 0.79994 0.27731 0.01320 Fe 0
Fe2 0.13319 0.81929 0.57647 0.01300 Fe 0
As1 -0.26867 0.88420 0.45416 0.01267 As 0
S1 0.70880 0.79879 0.91584 0.01810 S 0
O1 -0.13170 0.78150 0.49820 0.01510 O 0
O2 0.19690 0.73490 0.39340 0.01690 O 0
O3 -0.15880 0.97880 0.39010 0.01460 O 0
O4 0.35380 0.85220 0.12240 0.02040 O 0
O5 -0.44490 0.77300 0.33090 0.01610 O 0
O6 0.78520 0.89670 0.86670 0.02500 O 0
O7 0.66690 0.88270 1.05260 0.02760 O 0
O8 0.26100 0.58960 0.11670 0.02240 O 0
O9 -0.34080 0.99520 0.59600 0.01580 O 0
O10 0.09370 0.88250 0.77400 0.02170 O 0
O11 0.54400 0.71000 0.81640 0.03130 O 0
O12 0.03760 0.81390 0.19570 0.02650 O 0
O13 0.40480 0.85290 0.66920 0.02460 O 0
O14 0.84180 0.70270 0.92970 0.02540 O 0
O15 0.13540 0.62510 0.57450 0.01920 O 0
OW1 -0.35400 0.49320 0.13780 0.02900 O 0
OW2 0.02050 0.52710 0.74400 0.02550 O 0
OW3 -0.31790 0.57680 0.55480 0.05420 O 0
H4 0.31100 0.92600 0.11900 0.05000 H 0
H4A 0.45900 0.84500 0.09200 0.05000 H 0
HW11 -0.43700 0.43100 0.14900 0.08000 H 0
HW12 -0.38500 0.58000 0.17700 0.08000 H 0
HW21 0.13000 0.51800 0.78200 0.08000 H 0
HW22 -0.02900 0.59300 0.81000 0.08000 H 0
H12 -0.00700 0.77500 0.11100 0.05000 H 0
H12A -0.04000 0.85700 0.24800 0.05000 H 0
H15 0.20700 0.55900 0.53200 0.05000 H 0
H15A 0.08100 0.60100 0.63100 0.05000 H 0
H10 -0.01000 0.87800 0.80200 0.05000 H 0
H10A 0.16400 0.95900 0.83300 0.05000 H 0
H8 0.30800 0.57100 0.04200 0.05000 H 0
H8A 0.24900 0.51300 0.12800 0.05000 H 0
HW31 -0.39000 0.58600 0.60800 0.08000 H 0
HW32 -0.25300 0.64900 0.60800 0.08000 H 0
H2 0.14000 0.66200 0.35400 0.05000 H 0
H13 0.49500 0.89300 0.64300 0.05000 H 0
H13A 0.43700 0.79600 0.70300 0.05000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:40+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019196
