#------------------------------------------------------------------------------
#$Date: 2010-04-11 07:25:02 +0300 (Sun, 11 Apr 2010) $
#$Revision: 1079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013440.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
 Locality: synthetic
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              1179
_journal_page_last               1193
_journal_volume                  130
_journal_year                    1999
_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
_exptl_crystal_density_diffrn    2.744
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12132'
_[local]_cod_chemical_formula_sum_orig 'Ca2.572 Na.858 S3 O13.442 H4'
_cod_depositor_comments
;
  At least two atom entries in this entry:

  O   0.37910   0.66050   0.33700   1.00000 1136.00000

  and

  Wat5   0.27570 **********  0.15800   0.52000   0.11900

  seem to be incorrect in this entry; it seems that decimal point
  might be displaced by 4 positions in the first atom temperatire
  U-factor. The entry is kept for completenes, but should be used with
  caution.

  Saulius Gra\<zulis
  2009.11.15
;
_cod_error_flag                  errors
_cod_error_source                upstream
_cod_original_cell_volume        4241.455
_cod_database_code               9013440
loop_
_symmetry_equiv_pos_as_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
Ca 0.13990 0.09870 0.33380 1.00000 0.04200
Ca 0.12750 0.60200 0.33480 1.00000 0.05200
Ca 0.36150 0.08790 0.16730 1.00000 0.02900
Ca 0.37060 0.59350 0.16520 1.00000 0.05000
Ca 0.38670 0.34130 0.33410 1.00000 0.03100
Ca 0.38130 0.84050 0.33520 1.00000 0.04400
Ca 0.11150 0.34900 0.16560 1.00000 0.04200
Ca 0.11980 0.84990 0.16280 1.00000 0.06100
Ca 0.50000 0.00890 0.00000 0.51900 0.02200
Na 0.50000 0.00890 0.00000 0.48000 0.02200
Ca 0.50000 -0.01550 0.50000 0.80600 0.03700
Na 0.50000 -0.01550 0.50000 0.18000 0.03700
Ca 0.50000 0.48380 0.00000 0.85600 0.02600
Na 0.50000 0.48380 0.00000 0.15000 0.02600
Ca 0.50000 0.50920 0.50000 0.33500 0.01000
Na 0.50000 0.50920 0.50000 0.66000 0.01000
Ca 0.24690 0.24480 0.00140 0.32000 0.02100
Na 0.24690 0.24480 0.00140 0.69300 0.02100
Ca 0.25280 0.24380 0.49890 0.71000 0.03300
Na 0.25280 0.24380 0.49890 0.28800 0.03300
Na 0.50000 0.71500 0.00000 0.15000 0.70000
Na 0.50000 0.73410 0.50000 0.66000 0.28000
Na 0.50000 0.23800 0.00000 0.48000 0.51000
Na 0.50000 0.21640 0.50000 0.18000 0.26000
Na 0.27720 0.46850 -0.03450 0.69000 0.28100
Na 0.22850 0.47020 0.52000 0.29000 0.31000
S 0.50290 0.50170 0.24740 1.00000 0.02700
S 0.49670 0.00130 0.25430 1.00000 0.02600
S 0.25000 0.25720 0.25050 1.00000 0.02500
S 0.25030 0.74540 0.25020 1.00000 0.02700
S 0.13570 0.09660 0.08260 1.00000 0.02600
S 0.13780 0.59530 0.08320 1.00000 0.02400
S 0.36450 0.09080 0.41770 1.00000 0.02600
S 0.36200 0.58990 0.41640 1.00000 0.02200
S 0.38430 0.33850 0.08140 1.00000 0.03100
S 0.38880 0.84400 0.08720 1.00000 0.02400
S 0.11590 0.34310 0.41940 1.00000 0.01300
S 0.11230 0.84640 0.41340 1.00000 0.02200
O 0.54370 0.56300 0.30160 1.00000 0.05200
O 0.53130 0.05890 0.32580 1.00000 0.09800
O 0.45740 0.06450 0.19700 1.00000 0.02700
O 0.46990 0.56210 0.17360 1.00000 0.04100
O 0.28860 0.31880 0.31150 1.00000 0.02400
O 0.28410 0.80610 0.32330 1.00000 0.05900
O 0.21290 0.31730 0.18820 1.00000 0.07300
O 0.21660 0.80850 0.18240 1.00000 0.15100
O 0.08570 0.07330 0.02090 1.00000 0.11500
O 0.09600 0.56390 0.00530 1.00000 0.04400
O 0.41720 0.08880 0.47780 1.00000 0.07000
O 0.40680 0.57530 0.49450 1.00000 0.04200
O 0.33150 0.33620 0.02140 1.00000 0.04400
O 0.34260 0.83140 0.01240 1.00000 0.05500
O 0.16430 0.31970 0.48540 1.00000 0.07400
O 0.15390 0.81230 0.48890 1.00000 0.06100
O 0.18180 0.11700 0.01110 1.00000 0.05800
O 0.18890 0.62370 0.02840 1.00000 0.04300
O 0.31900 0.11470 0.49120 1.00000 0.06900
O 0.31230 0.62480 0.47190 1.00000 0.06600
O 0.42910 0.36300 0.00780 1.00000 0.05200
O 0.43870 0.87780 0.03100 1.00000 0.05300
O 0.06840 0.36110 0.49010 1.00000 0.04900
O 0.06140 0.87660 0.46740 1.00000 0.05600
O 0.12510 0.17810 0.15230 1.00000 0.02700
O 0.11560 0.67410 0.14790 1.00000 0.02700
O 0.36710 0.16580 0.33580 1.00000 0.14000
O 0.37910 0.66050 0.33700 1.00000 1136.00000
O 0.38070 0.41180 0.16420 1.00000 0.14000
O 0.37430 0.91670 0.16750 1.00000 0.14000
O 0.12680 0.42640 0.35360 1.00000 0.04100
O 0.13390 0.92590 0.34890 1.00000 0.01900
O 0.14970 0.00950 0.14620 1.00000 0.03900
O 0.15050 0.51160 0.15420 1.00000 0.04300
O 0.35510 -0.00450 0.36950 1.00000 0.08500
O 0.34960 0.49630 0.36500 1.00000 0.11100
O 0.39420 0.24260 0.12860 1.00000 0.06800
O 0.40100 0.75960 0.13700 1.00000 0.09700
O 0.10300 0.25800 0.35250 1.00000 0.07000
O 0.09730 0.76310 0.34320 1.00000 0.05200
O 0.53230 -0.04270 0.17090 1.00000 0.03200
O 0.53100 0.42660 0.18540 1.00000 0.01800
O 0.46580 0.45710 0.32640 1.00000 0.07200
O 0.46760 -0.07540 0.31110 1.00000 0.02000
O 0.28200 0.19270 0.17990 1.00000 0.08500
O 0.28670 0.68360 0.18730 1.00000 0.08900
O 0.21970 0.19680 0.32720 1.00000 0.04200
O 0.21440 0.68540 0.31710 1.00000 0.05300
Wat1 0.52510 0.74110 0.15720 1.00000 0.09300
Wat2 0.52180 0.21500 0.20600 0.69000 0.12200
Wat3 0.47670 0.26940 0.34700 1.00000 0.09900
Wat4 0.47800 0.79500 0.34400 0.22000 0.22000
Wat5 0.27570 ********** 0.15800 0.52000 0.11900
Wat6 0.26280 0.51900 0.12610 0.45000 0.15000
Wat7 0.22320 0.98000 0.33470 0.93000 0.12800
Wat8 0.22680 0.47840 0.34420 0.96000 0.12100