#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000170
loop_
_publ_author_name
'Powell, D. R.'
'Gaines, D. F.'
'Zerella, P. J.'
'Smith, R. A.'
_publ_section_title
;
 Refinement of the structure of tincalconite
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2279
_journal_page_last               2282
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'Na2,H4 B4 O9,2.70(H2 O1)'
_chemical_formula_sum            'B4 H9.4 Na2 O11.7'
_chemical_formula_weight         285.9
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 {hexagonal axes}'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.
_cell_formula_units_Z            9
_cell_length_a                   11.097(2)
_cell_length_b                   11.097(2)
_cell_length_c                   21.114(4)
_cell_volume                     2251.7(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.360
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             1305.1
_[local]_cod_data_source_file    st0510.cif
_[local]_cod_data_source_block   st0510a
_cod_database_code               2000170
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na(1) 1.0000 .32990(10) .5000 .0221(5)
Na(2) 1.0000 1.0000 .5000 .0149(5)
Na(3) .0000 .0000 .09230(10) .0286(5)
B(1) .9084(3) .7331(3) .61810(10) .0167(10)
B(2) .9095(3) .5133(3) .62060(10) .0268(11)
O(1) .8013(2) .66667 .66667 .0136(7)
O(2) .9254(2) .6237(2) .58490(10) .0240(7)
O(3) .8806(2) .5033(2) .68370(10) .0203(6)
OH(4) .8722(2) .8052(2) .57190(10) .0164(6)
OH(5) .9282(3) .4143(2) .59100(10) .0516(10)
Ow(1) -.2236(2) -.0902(2) .13440(10) .0318(7)
Ow(2) .1553(5) .0448(6) -.0041(3) .0409(18)
H(4) .8534 .8517 .5927 .020(3)
H(5) .9192 .3507 .6159 .108(3)
Hw(1A) -.2417 -.0547 .1805 .128(3)
Hw(1B) -.2883 -.0849 .1056 .104(3)
Hw(2A) .2032 -.0098 -.0172 .074(3)
Hw(2B) .2417 .1369 -.0304 .068(3)