#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004342
loop_
_publ_author_name
'Burns P C'
'Hawthorne F C'
_publ_section_title
;
 Kaliborite: An example of a crystallographically symmetrical
 hydrogen bond
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              885
_journal_page_last               894
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'B12 H19 K Mg2 O30'
_[local]_cod_chemical_formula_sum_orig 'K Mg2 B12 H19 O30'
_chemical_name_mineral           Kaliborite
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.02
_cell_angle_gamma                90
_cell_length_a                   18.572
_cell_length_b                   8.466
_cell_length_c                   14.689
_cell_volume                     2274.332
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_U_iso_or_equiv
K 0.00000 0.11870 0.25000 ?
Mg 0.13784 0.42340 0.16721 ?
B1 0.50050 0.14730 0.10770 ?
B2 0.06910 0.83780 0.02550 ?
B3 0.11090 0.79550 0.19640 ?
B4 0.26280 0.20250 0.25460 ?
B5 0.30470 0.45910 0.19280 ?
B6 0.23990 0.49740 0.02360 ?
H1 0.00000 0.25700 0.75000 0.05640
H2 0.40800 0.23500 0.13000 0.05640
H3 0.38300 0.54600 0.06700 0.05640
H4 0.00300 0.42200 0.06800 0.05640
H5 0.20700 0.93900 0.07600 0.05640
H6 0.14600 0.43900 -0.02000 0.05640
H7 0.12000 0.10100 0.12300 0.05640
H8 0.07700 0.19600 0.05700 0.05640
H9 0.40400 0.96400 0.17200 0.05640
H10 0.34100 0.85100 0.17300 0.05640
O1 0.01340 0.73100 0.02410 ?
O-h2 0.03610 0.73400 0.18890 ?
O3 0.11710 0.87220 0.10540 ?
O4 0.37643 0.39940 0.22680 ?
O5 0.16580 0.66120 0.20860 ?
O6 0.29460 0.60960 0.23800 ?
O7 0.24660 0.34610 0.21040 ?
O8 0.29910 0.48630 0.09140 ?
O-h9 0.42140 0.13520 0.10730 ?
O-h10 0.42780 0.59200 0.05680 ?
O-h11 0.03210 0.48880 0.11260 ?
O-h12 0.25570 0.95800 0.06470 ?
O-h13 0.17100 0.46360 0.04110 ?
OW14 0.09880 0.20480 0.12040 ?
OW15 0.38920 0.87570 0.20460 ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.02410 0.02920 0.02540 0.00000 0.00500 0.00000
Mg 0.00870 0.00900 0.01040 -0.00070 -0.00080 -0.00020
B1 0.00890 0.01300 0.00930 -0.00090 -0.00060 -0.00190
B2 0.01270 0.01610 0.01300 -0.00200 -0.00030 -0.00060
B3 0.01000 0.00870 0.00940 0.00000 0.00140 -0.00090
B4 0.01160 0.00990 0.01030 0.00120 0.00130 -0.00040
B5 0.00790 0.00820 0.00970 -0.00160 -0.00060 0.00070
B6 0.01500 0.02530 0.01060 -0.00140 -0.00080 0.00060
O1 0.01670 0.01770 0.01030 -0.00580 -0.00060 0.00070
Oh2 0.00900 0.01510 0.00880 -0.00320 0.00040 -0.00280
O3 0.01230 0.01510 0.01100 -0.00380 0.00050 0.00190
O4 0.00870 0.01070 0.01360 0.00110 -0.00010 0.00350
O5 0.00910 0.00820 0.01590 0.00120 -0.00210 -0.00180
O6 0.01150 0.01140 0.02810 0.00020 -0.00160 -0.00690
O7 0.00970 0.00910 0.01570 0.00030 0.00040 0.00250
O8 0.01190 0.02780 0.01140 -0.00300 -0.00230 0.00630
Oh9 0.00840 0.01820 0.01590 -0.00200 -0.00080 -0.00280
Oh10 0.02510 0.04030 0.01370 -0.01460 -0.00190 0.00980
Oh11 0.01320 0.01140 0.01880 0.00100 -0.00360 -0.00300
Oh12 0.01620 0.06760 0.01310 -0.00430 -0.00050 0.01200
Oh13 0.01230 0.03480 0.01170 -0.00460 -0.00160 0.00110
OW14 0.02440 0.01190 0.02780 0.00170 -0.00960 -0.00170
OW15 0.02280 0.02030 0.01810 -0.00460 0.00330 -0.00150
_cod_database_code 9004342