#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002723.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_9002723
loop_
_publ_author_name
'Piotrowski, A.'
'Kahlenberg, V.'
'Fischer, R. X.'
'Lee, Y.'
'Parise, J. B.'
_publ_section_title
;
 The crystal structures of cesanite and its synthetic analogue -
 A comparison
 Sample: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              715
_journal_page_last               720
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Ca1.555 H0.56 Na3.445 O12.56 S3'
_chemical_name_mineral           Cesanite
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4434
_cell_length_b                   9.4434
_cell_length_c                   6.8855
_cell_volume                     531.769
_database_code_amcsd             0002812
_exptl_crystal_density_diffrn    2.743
_cod_original_formula_sum        '(Ca1.555 Na3.445) S3 O12.56 H.56'
_cod_database_code               9002723
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,-z
-y,x-y,z
x,y,-z
-x+y,-x,z
-y,x-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
Ca1 0.24230 0.25110 0.00000 0.72000 0.01410 Ca 0
Na1 0.24230 0.25110 0.00000 0.28000 0.01410 Na 0
Ca2 0.98560 0.27150 0.50000 0.23000 0.03490 Ca 0
Na2 0.98560 0.27150 0.50000 0.77000 0.03490 Na 0
Ca3 0.33333 0.66667 0.75000 0.03000 0.02290 Ca 0
Na3 0.33333 0.66667 0.75000 0.97000 0.02290 Na 0
Ca4 0.66667 0.33333 0.25950 0.10000 0.02370 Ca 0
Na4 0.66667 0.33333 0.25950 0.90000 0.02368 Na 0
S1 0.97460 0.36780 0.00000 1.00000 0.00970 S 0
S2 0.02550 0.64380 0.50000 1.00000 0.01190 S 0
O1 0.15380 0.46800 0.00000 1.00000 0.01870 O 0
O2 0.84880 0.52720 0.50000 1.00000 0.01970 O 0
O3 0.90120 0.47010 0.00000 1.00000 0.04280 O 0
O4 0.11480 0.55680 0.50000 1.00000 0.04240 O 0
O5 0.07270 0.74950 0.67120 1.00000 0.05090 O 0
O6 0.91710 0.26200 0.82940 1.00000 0.04010 O 0
O-H7 0.00000 0.00000 0.42030 0.14000 0.04030 O 1
O-H8 0.00000 0.00000 0.06950 0.42000 0.01510 O 1
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
;
2023-05-10T18:48:14+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 0002812
