#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013440.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_9013440
loop_
_publ_author_name
'Freyer, D.'
'Reck, G.'
'Bremer, M.'
'Voigt, W.'
_publ_section_title
;
 Thermal behaviour and crystal structure of sodium-containing hemihydrates
 of calcium sulfate
 Note: supercell
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              1179
_journal_page_last               1193
_journal_volume                  130
_journal_year                    1999
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2.572 H4 Na0.858 O13.442 S3'
_chemical_name_mineral           Omongwaite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.089
_cell_angle_gamma                90
_cell_length_a                   24.1781
_cell_length_b                   13.805
_cell_length_c                   12.7074
_cell_volume                     4241.454
_database_code_amcsd             0014669
_exptl_crystal_density_diffrn    2.744
_cod_original_cell_volume        4241.455
_cod_original_formula_sum        'Ca2.572 Na.858 S3 O13.442 H4'
_cod_database_code               9013440
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,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
Ca 0.13990 0.09870 0.33380 1.00000 0.04200 Ca 0
Ca 0.12750 0.60200 0.33480 1.00000 0.05200 Ca 0
Ca 0.36150 0.08790 0.16730 1.00000 0.02900 Ca 0
Ca 0.37060 0.59350 0.16520 1.00000 0.05000 Ca 0
Ca 0.38670 0.34130 0.33410 1.00000 0.03100 Ca 0
Ca 0.38130 0.84050 0.33520 1.00000 0.04400 Ca 0
Ca 0.11150 0.34900 0.16560 1.00000 0.04200 Ca 0
Ca 0.11980 0.84990 0.16280 1.00000 0.06100 Ca 0
Ca 0.50000 0.00890 0.00000 0.51900 0.02200 Ca 0
Na 0.50000 0.00890 0.00000 0.48000 0.02200 Na 0
Ca 0.50000 -0.01550 0.50000 0.80600 0.03700 Ca 0
Na 0.50000 -0.01550 0.50000 0.18000 0.03700 Na 0
Ca 0.50000 0.48380 0.00000 0.85600 0.02600 Ca 0
Na 0.50000 0.48380 0.00000 0.15000 0.02600 Na 0
Ca 0.50000 0.50920 0.50000 0.33500 0.01000 Ca 0
Na 0.50000 0.50920 0.50000 0.66000 0.01000 Na 0
Ca 0.24690 0.24480 0.00140 0.32000 0.02100 Ca 0
Na 0.24690 0.24480 0.00140 0.69300 0.02100 Na 0
Ca 0.25280 0.24380 0.49890 0.71000 0.03300 Ca 0
Na 0.25280 0.24380 0.49890 0.28800 0.03300 Na 0
Na 0.50000 0.71500 0.00000 0.15000 0.70000 Na 0
Na 0.50000 0.73410 0.50000 0.66000 0.28000 Na 0
Na 0.50000 0.23800 0.00000 0.48000 0.51000 Na 0
Na 0.50000 0.21640 0.50000 0.18000 0.26000 Na 0
Na 0.27720 0.46850 -0.03450 0.69000 0.28100 Na 0
Na 0.22850 0.47020 0.52000 0.29000 0.31000 Na 0
S 0.50290 0.50170 0.24740 1.00000 0.02700 S 0
S 0.49670 0.00130 0.25430 1.00000 0.02600 S 0
S 0.25000 0.25720 0.25050 1.00000 0.02500 S 0
S 0.25030 0.74540 0.25020 1.00000 0.02700 S 0
S 0.13570 0.09660 0.08260 1.00000 0.02600 S 0
S 0.13780 0.59530 0.08320 1.00000 0.02400 S 0
S 0.36450 0.09080 0.41770 1.00000 0.02600 S 0
S 0.36200 0.58990 0.41640 1.00000 0.02200 S 0
S 0.38430 0.33850 0.08140 1.00000 0.03100 S 0
S 0.38880 0.84400 0.08720 1.00000 0.02400 S 0
S 0.11590 0.34310 0.41940 1.00000 0.01300 S 0
S 0.11230 0.84640 0.41340 1.00000 0.02200 S 0
O 0.54370 0.56300 0.30160 1.00000 0.05200 O 0
O 0.53130 0.05890 0.32580 1.00000 0.09800 O 0
O 0.45740 0.06450 0.19700 1.00000 0.02700 O 0
O 0.46990 0.56210 0.17360 1.00000 0.04100 O 0
O 0.28860 0.31880 0.31150 1.00000 0.02400 O 0
O 0.28410 0.80610 0.32330 1.00000 0.05900 O 0
O 0.21290 0.31730 0.18820 1.00000 0.07300 O 0
O 0.21660 0.80850 0.18240 1.00000 0.15100 O 0
O 0.08570 0.07330 0.02090 1.00000 0.11500 O 0
O 0.09600 0.56390 0.00530 1.00000 0.04400 O 0
O 0.41720 0.08880 0.47780 1.00000 0.07000 O 0
O 0.40680 0.57530 0.49450 1.00000 0.04200 O 0
O 0.33150 0.33620 0.02140 1.00000 0.04400 O 0
O 0.34260 0.83140 0.01240 1.00000 0.05500 O 0
O 0.16430 0.31970 0.48540 1.00000 0.07400 O 0
O 0.15390 0.81230 0.48890 1.00000 0.06100 O 0
O 0.18180 0.11700 0.01110 1.00000 0.05800 O 0
O 0.18890 0.62370 0.02840 1.00000 0.04300 O 0
O 0.31900 0.11470 0.49120 1.00000 0.06900 O 0
O 0.31230 0.62480 0.47190 1.00000 0.06600 O 0
O 0.42910 0.36300 0.00780 1.00000 0.05200 O 0
O 0.43870 0.87780 0.03100 1.00000 0.05300 O 0
O 0.06840 0.36110 0.49010 1.00000 0.04900 O 0
O 0.06140 0.87660 0.46740 1.00000 0.05600 O 0
O 0.12510 0.17810 0.15230 1.00000 0.02700 O 0
O 0.11560 0.67410 0.14790 1.00000 0.02700 O 0
O 0.36710 0.16580 0.33580 1.00000 0.14000 O 0
O 0.37910 0.66050 0.33700 1.00000 1.13600 O 0
O 0.38070 0.41180 0.16420 1.00000 0.14000 O 0
O 0.37430 0.91670 0.16750 1.00000 0.14000 O 0
O 0.12680 0.42640 0.35360 1.00000 0.04100 O 0
O 0.13390 0.92590 0.34890 1.00000 0.01900 O 0
O 0.14970 0.00950 0.14620 1.00000 0.03900 O 0
O 0.15050 0.51160 0.15420 1.00000 0.04300 O 0
O 0.35510 -0.00450 0.36950 1.00000 0.08500 O 0
O 0.34960 0.49630 0.36500 1.00000 0.11100 O 0
O 0.39420 0.24260 0.12860 1.00000 0.06800 O 0
O 0.40100 0.75960 0.13700 1.00000 0.09700 O 0
O 0.10300 0.25800 0.35250 1.00000 0.07000 O 0
O 0.09730 0.76310 0.34320 1.00000 0.05200 O 0
O 0.53230 -0.04270 0.17090 1.00000 0.03200 O 0
O 0.53100 0.42660 0.18540 1.00000 0.01800 O 0
O 0.46580 0.45710 0.32640 1.00000 0.07200 O 0
O 0.46760 -0.07540 0.31110 1.00000 0.02000 O 0
O 0.28200 0.19270 0.17990 1.00000 0.08500 O 0
O 0.28670 0.68360 0.18730 1.00000 0.08900 O 0
O 0.21970 0.19680 0.32720 1.00000 0.04200 O 0
O 0.21440 0.68540 0.31710 1.00000 0.05300 O 0
Wat1 0.52510 0.74110 0.15720 1.00000 0.09300 O 2
Wat2 0.52180 0.21500 0.20600 0.69000 0.12200 O 2
Wat3 0.47670 0.26940 0.34700 1.00000 0.09900 O 2
Wat4 0.47800 0.79500 0.34400 0.22000 0.22000 O 2
Wat5 0.27570 0.02700 0.15800 0.52000 0.11900 O 2
Wat6 0.26280 0.51900 0.12610 0.45000 0.15000 O 2
Wat7 0.22320 0.98000 0.33470 0.93000 0.12800 O 2
Wat8 0.22680 0.47840 0.34420 0.96000 0.12100 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:24:58+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 0014669
_cell_formula_units_Z 16