#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014784.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_9014784
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Housley, R. M.'
'Williams, P. A.'
'Dini, M.'
_publ_section_title
;
 Alcaparrosaite, K3Ti4+Fe3+(SO4)4O(H2O)2, a new hydrophobic Ti4+ sulfate
 from Alcaparrosa, Chile
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              851
_journal_page_last               861
_journal_paper_doi               10.1180/minmag.2012.076.4.03
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Alcaparrosa, Chile'
_chemical_formula_sum            'Fe H4 K3 O19 S4 Ti'
_chemical_name_mineral           Alcaparrosaite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.076
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.55943
_cell_length_b                   16.7923
_cell_length_c                   12.1783
_cell_volume                     1542.006
_database_code_amcsd             0019768
_exptl_crystal_density_diffrn    2.831
_cod_original_formula_sum        'K3 (Ti Fe) S4 O19 H4'
_cod_database_code               9014784
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 0.00000 0.47481 0.75000 1.00000 0.01896 K 0
K2 0.25000 0.75000 0.50000 1.00000 0.01914 K 0
K3 0.50000 0.39010 0.75000 1.00000 0.03720 K 0
Ti4+M 0.61968 0.61072 0.63562 0.50000 0.01168 Ti 0
Fe3+M 0.61968 0.61072 0.63562 0.50000 0.01168 Fe 0
S1 0.26049 0.53961 0.50891 1.00000 0.01092 S 0
S2 0.00000 0.68381 0.75000 1.00000 0.01056 S 0
S3 0.50000 0.77535 0.75000 1.00000 0.01101 S 0
O1 0.10172 0.58733 0.49537 1.00000 0.02160 O 0
O2 0.26350 0.48252 0.59862 1.00000 0.01870 O 0
O3 0.41890 0.59460 0.52202 1.00000 0.01470 O 0
O4 0.71700 0.50419 0.59826 1.00000 0.01460 O 0
O5 0.00753 0.73230 0.65145 1.00000 0.01870 O 0
O6 0.84151 0.62944 0.73680 1.00000 0.01570 O 0
O7 0.65673 0.82283 0.77721 1.00000 0.01950 O 0
O8 0.53144 0.72169 0.65363 1.00000 0.01660 O 0
O9 0.50000 0.57331 0.75000 1.00000 0.01310 O 0
OW 0.75575 0.66205 0.50808 1.00000 0.01660 O 0
H1 0.79400 0.63000 0.45900 1.00000 0.12000 H 0
H2 0.82500 0.69850 0.53300 1.00000 0.07000 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
;
2023-05-10T18:55:30+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 0019768
