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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009545.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_9009545
loop_
_publ_author_name
'Mukhtarova, N. N.'
'Kalinin, V. R.'
'Rastsvetaeva, R. K.'
'Ilyukhin, V. V.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of gorgeyite K2Ca5(SO4)6*H2O
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              102
_journal_page_last               105
_journal_volume                  252
_journal_year                    1980
_chemical_formula_sum            'Ca5 H2 K2 O25 S6'
_chemical_name_mineral           Gorgeyite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                113.33
_cell_length_a                   17.519
_cell_length_b                   18.252
_cell_length_c                   6.840
_cell_volume                     2008.314
_exptl_crystal_density_diffrn    2.887
_cod_original_formula_sum        'K2 Ca5 S6 O25 H2'
_cod_database_code               9009545
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2-y,z
1/2-x,1/2-y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.06662 0.08944 0.10865 0.02153
Ca1 0.14857 0.48314 0.42274 0.00722
Ca2 0.28210 0.20681 0.37465 0.00747
Ca3 0.50000 0.25000 0.08789 0.00798
S1 0.36792 0.08811 0.41503 0.00684
S2 0.42453 0.38308 0.09998 0.00659
S3 0.21580 0.34618 0.38849 0.00633
O1 0.10118 0.42389 0.10670 0.01431
O2 0.13631 0.34132 0.47220 0.01355
O3 0.41207 0.17381 0.36140 0.01393
O4 0.38070 0.03539 0.26930 0.01330
O5 0.27828 0.07444 0.42470 0.01191
O6 0.20250 0.28060 0.22560 0.01444
O7 0.26207 0.42879 0.32880 0.01254
O8 0.39780 0.31376 0.23440 0.01418
O9 0.14414 0.12189 0.46690 0.01279
O10 0.23774 0.17762 0.03970 0.01254
O11 0.44686 0.45739 0.21090 0.01570
O12 0.00564 0.11918 0.48410 0.01267
Wat13 0.00000 0.25000 0.23080 0.03141