#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000600.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_9000600
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
'Clark, J. R.'
_publ_section_title
;
 Ulexite, NaCaB5O6(OH)6*5H2O: Structure refinement, polyanion
 configuration, hydrogen bonding, and fiber optics
;
_journal_name_full               'American Mineralogist'
_journal_page_first              160
_journal_page_last               171
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'B5 Ca H16 Na O17'
_chemical_name_mineral           Ulexite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.36
_cell_angle_beta                 109.05
_cell_angle_gamma                104.98
_cell_length_a                   8.816
_cell_length_b                   12.870
_cell_length_c                   6.678
_cell_volume                     688.445
_exptl_crystal_density_diffrn    1.955
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_611'
_[local]_cod_chemical_formula_sum_orig 'Ca Na B5 O17 H16'
_cod_database_code               9000600
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.14220 0.02560 0.30420 ?
Na 0.47740 0.50150 0.24380 ?
B1 0.05060 0.20020 0.66850 ?
B2 0.34640 0.27000 0.89950 ?
B3 -0.18910 0.22400 0.78210 ?
B4 0.23440 0.07370 0.78340 ?
B5 -0.17370 0.26970 0.42760 ?
O1 0.19850 0.28900 0.79290 ?
O2 0.10240 0.10660 0.62080 ?
O3 -0.02890 0.24240 0.46640 ?
O4 -0.06500 0.16770 0.78400 ?
O5 0.37010 0.16920 0.91120 ?
O6 -0.25910 0.26020 0.56670 ?
O-h1 0.29920 0.00850 0.66830 ?
O-h2 -0.11320 0.32280 0.93690 ?
O-h3 0.15800 0.00680 0.92650 ?
O-h4 -0.31830 0.14690 0.83610 ?
O-h5 0.47760 0.35970 0.00250 ?
O-h6 -0.23830 0.31300 0.24050 ?
OW1 0.14620 0.21060 0.22400 ?
OW2 0.42930 0.10210 0.33020 ?
OW3 0.47070 0.35860 0.48700 ?
OW4 0.19250 0.47940 0.18500 ?
OW5 0.22520 0.47650 0.61070 ?
H1 0.39700 0.02200 0.69800 0.02500
H2 -0.13400 0.37300 0.87800 0.03000
H3 0.19300 -0.04500 0.97500 0.02900
H4 -0.37900 0.16900 0.87200 0.03000
H5 0.55500 0.34200 0.07800 0.04000
H6 -0.18900 0.31300 0.14700 0.04000
H7 0.08600 0.23000 0.28500 0.02400
H8 0.09200 0.21800 0.08800 0.09000
H9 0.43900 0.12700 0.22900 0.07000
H10 0.51300 0.13400 0.41800 0.04000
H11 0.39200 0.31600 0.42100 0.04000
H12 0.55500 0.33500 0.51300 0.04000
H13 0.12000 0.43100 0.11300 0.06000
H14 0.19200 0.47300 0.29400 0.03000
H15 0.20200 0.42200 0.66400 0.05000
H16 0.19100 0.52100 0.66200 0.05000
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
Ca 0.01150 0.01030 0.01250 0.00200 0.00170 -0.00030
Na 0.03160 0.02350 0.02660 0.01000 0.00960 0.00120
B1 0.01200 0.01200 0.01500 0.00560 0.00160 0.00090
B2 0.01300 0.01300 0.01300 0.00400 0.00270 0.00070
B3 0.01500 0.01500 0.01600 0.00700 0.00400 -0.00090
B4 0.01300 0.01100 0.01500 0.00500 0.00370 0.00210
B5 0.01500 0.01500 0.01300 0.00600 0.00210 -0.00050
O1 0.01230 0.01070 0.02190 0.00430 -0.00050 -0.00120
O2 0.01110 0.01210 0.01180 0.00570 0.00110 -0.00080
O3 0.01380 0.01800 0.01410 0.00870 0.00390 0.00440
O4 0.01470 0.01520 0.01460 0.00820 0.00640 0.00300
O5 0.01230 0.01140 0.01700 0.00360 0.00250 0.00070
O6 0.01600 0.02800 0.01220 0.01340 0.00310 0.00110
Oh1 0.01580 0.01950 0.01940 0.01000 0.00500 -0.00080
Oh2 0.02270 0.01310 0.01520 0.00740 0.00230 -0.00090
Oh3 0.01530 0.01260 0.01750 0.00590 0.00370 0.00280
Oh4 0.02000 0.01630 0.03900 0.00460 0.01670 -0.00020
Oh5 0.01360 0.01240 0.02110 0.00330 -0.00170 -0.00040
Oh6 0.02400 0.03500 0.01280 0.02020 0.00520 0.00560
OW1 0.02050 0.02200 0.01960 0.01050 0.00640 0.00310
OW2 0.01800 0.02900 0.02600 0.00010 0.00070 0.00180
OW3 0.02400 0.02200 0.03100 0.00790 0.00670 -0.00280
OW4 0.02800 0.02200 0.03400 0.00400 0.00100 0.00000
OW5 0.04000 0.01700 0.04100 0.00800 0.01300 0.00540