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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001040.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_9001040
loop_
_publ_author_name
'Rouse, R. C.'
'Peacor, D. R.'
_publ_section_title
;
 Crystal structure of the zeolite mineral goosecreekite, CaAl2Si6O16.5H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1494
_journal_page_last               1501
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum            'Al2 Ca H5 O16 Si6'
_chemical_name_mineral           Goosecreekite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.44
_cell_angle_gamma                90
_cell_length_a                   7.401
_cell_length_b                   17.439
_cell_length_c                   7.293
_cell_formula_units_Z            2
_cell_volume                     907.308
_database_code_amcsd             0001062
_exptl_crystal_density_diffrn    1.917
_cod_original_formula_sum        'Ca Si6 Al2 O16 H5'
_cod_database_code               9001040
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.65570 0.27210 0.19690
Si1 0.33740 0.47320 0.62820
Si2 0.31680 0.12940 0.59970
Si3 0.02190 0.25990 0.52490
Si4 0.10440 0.05780 0.86120
Si5 0.08920 0.38770 0.83250
Si6 0.23940 0.00450 0.27680
Al1 0.74820 0.12850 0.58870
Al2 0.06820 0.39820 0.26320
O1 0.72280 0.06120 0.41050
O2 0.53360 0.14780 0.63460
O3 0.83720 0.20970 0.50640
O4 0.90650 0.10010 0.79360
O5 0.26070 0.43920 0.80230
O6 0.26660 0.42260 0.44080
O7 0.55940 0.46620 0.70620
O8 0.20170 0.20650 0.51550
O9 0.26570 0.10690 0.79490
O10 0.25150 0.05960 0.45810
O11 0.08110 0.30510 0.72610
O12 0.96980 0.31790 0.34310
O13 0.90520 0.47180 0.21740
O14 0.17280 0.05850 0.09040
O15 0.12020 0.37410 0.05050
O16 0.90220 0.43460 0.73150
H2O1 0.35120 0.22340 0.09640
H2O2 0.65650 0.29890 0.87170
H2O3 0.51020 0.30630 0.45040
H2O4 0.75740 0.15300 0.10480
H2O5 0.56500 0.40740 0.15950
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001062
