#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/10/9011017.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_9011017
loop_
_publ_author_name
'Loopstra, L. H.'
'MacGillavry, V. H.'
_publ_section_title
;
 The crystal structure of KHSO4 (mercallite)
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              349
_journal_page_last               354
_journal_paper_doi               10.1107/S0365110X58000943
_journal_volume                  11
_journal_year                    1958
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H K O4 S'
_chemical_name_mineral           Mercallite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.40
_cell_length_b                   9.79
_cell_length_c                   18.930
_cell_volume                     1556.727
_database_code_amcsd             0009207
_exptl_crystal_density_diffrn    2.324
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
                                  miguel
;
_cod_original_formula_sum        'K S (O4 H)'
_cod_database_code               9011017
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 0.38300 0.18000 0.12500 0.01089 K 0
K2 0.87700 0.32200 0.11900 0.01089 K 0
S1 0.25000 0.42300 0.00400 0.01089 S 0
S2 0.98000 0.01800 0.20700 0.01089 S 0
O-H11 0.28300 0.57600 0.00500 0.01089 O 1
O21 0.06000 0.98300 0.27700 0.01089 O 0
O12 0.41000 0.35200 0.99800 0.01089 O 0
O-H22 0.84000 0.11200 0.22400 0.01089 O 1
O13 0.15600 0.39600 0.93700 0.01089 O 0
O23 0.91400 0.89000 0.17200 0.01089 O 0
O14 0.16000 0.39200 0.07100 0.01089 O 0
O24 0.08600 0.09600 0.15600 0.01089 O 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
;
2023-05-10T18:52:50+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 0009207
