#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000125.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_9000125
loop_
_publ_author_name
'Clark, J. R.'
_publ_section_title
;
 The crystal structure of tunellite, SrB6O9(OH)2.3H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1549
_journal_page_last               1568
_journal_volume                  49
_journal_year                    1964
_chemical_formula_sum            'B6 H8 O14 Sr'
_chemical_name_mineral           Tunellite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.03
_cell_angle_gamma                90
_cell_length_a                   14.390
_cell_length_b                   8.213
_cell_length_c                   9.934
_cell_volume                     1072.298
_exptl_crystal_density_diffrn    2.382
_[local]_cod_chemical_formula_sum_orig 'Sr B6 O14 H8'
_cod_database_code               9000125
_amcsd_database_code             AMCSD#0000128
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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
Sr 0.16210 0.05620 0.19490 0.01558
B1 0.19410 0.15090 0.84900 0.01659
B2 0.19400 0.15610 0.58540 0.01115
B3 0.04290 0.24750 0.62480 0.01570
B4 0.18670 0.45500 0.22020 0.00950
B5 0.25340 0.38890 0.48650 0.01608
B6 0.25130 0.38830 0.02210 0.01520
O1 0.19440 0.02540 0.95250 0.02115
O2 0.20280 0.03760 0.48230 0.02318
O-H3 0.05010 0.68060 0.42570 0.02520
Wat4 0.99820 0.16820 0.23830 0.03090
O-H5 0.09050 0.53600 0.17210 0.02660
O6 0.24170 0.79880 0.39890 0.01849
O7 0.20790 0.34130 0.33960 0.01976
O8 0.23820 0.78530 0.08150 0.01938
O9 0.19410 0.34980 0.10110 0.01862
O10 0.08890 0.21170 0.77280 0.01621
O11 0.08710 0.21020 0.53440 0.01558
Wat12 0.02080 0.84010 0.06760 0.02014
Wat13 0.13920 0.58020 0.71170 0.02546
O14 0.22720 0.08280 0.73380 0.01343