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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015663.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_9015663
loop_
_publ_author_name
'Zachariasen, W.'
_publ_section_title
;
 The crystal structure of potassium acid dihydronium pentaborate K H2
 (H3 O)2 B5 O10, (potassium pentaborate tetrahydrate)
 _cod_database_code 1011124
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              266
_journal_page_last               274
_journal_volume                  98
_journal_year                    1938
_chemical_formula_sum            'B5 K O12'
_chemical_name_mineral           Santite
_space_group_IT_number           41
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.08
_cell_length_b                   11.14
_cell_length_c                   8.97
_cell_volume                     1107.178
_database_code_amcsd             0018018
_exptl_crystal_density_diffrn    1.711
_[local]_cod_chemical_formula_sum_orig 'K B5 O12'
_cod_database_code               9015663
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,-y,1/2+z
1/2-x,1/2+y,z
1/2-x,+y,1/2+z
-x,-y,z
-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.00000 0.00000 0.00000
B1 0.00000 0.00000 0.38890
B2 0.19440 0.09720 0.31940
B3 0.19440 -0.06940 0.50000
O1 0.07640 0.08330 0.29170
O2 0.07640 -0.08330 0.48610
O3 0.22220 -0.13890 0.08330
O4 0.25000 0.02080 0.41670
O5 0.25000 0.18060 0.25000
O6 0.00000 0.16670 0.75000