#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015783.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_9015783
loop_
_publ_author_name
'Jingliang, Z.'
'Li, J.'
'Wei, D.'
_publ_section_title
;
 The crystal structure of xitieshanite
;
_journal_name_full               'Kexue Tongbao'
_journal_page_first              502
_journal_page_last               505
_journal_volume                  33
_journal_year                    1988
_chemical_compound_source        'Xitieshan, Quinghai Province, China'
_chemical_formula_sum            'Cl Fe H12 O10 S'
_chemical_name_mineral           Xitieshanite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.407
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6776
_cell_length_b                   6.9148
_cell_length_c                   14.1193
_cell_volume                     970.558
_database_code_amcsd             0019142
_exptl_crystal_density_diffrn    2.022
_cod_original_formula_sum        'Fe S Cl (O10 H12)'
_cod_database_code               9015783
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe 0.25334 0.67909 0.54807 0.01920 Fe 0
S 0.26091 0.33852 0.71286 0.01920 S 0
Cl 0.20641 0.54097 0.39524 0.03550 Cl 0
Wat1 0.05110 0.70345 0.52517 0.03000 O 2
Wat2 0.24622 0.95530 0.49868 0.03130 O 2
Wat3 0.45179 0.68002 0.57695 0.03390 O 2
Wat4 0.28858 0.80701 0.68854 0.03210 O 2
O5 0.27757 0.42920 0.62127 0.02950 O 0
Wat6 0.47050 0.17539 0.56945 0.03200 O 2
O7 0.35369 0.17456 0.74011 0.02520 O 0
O8 0.12202 0.27550 0.68387 0.03280 O 0
O9 0.29686 0.47974 0.79557 0.02650 O 0
Wat10 0.02671 0.08015 0.34513 0.03250 O 2
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
;
2023-05-10T18:56:22+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 0019142
