#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010158.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_2010158
loop_
_publ_author_name
'T\"ornroos, K.W.'
_publ_section_title
;
Octahydrosilasesquioxane Determined by Neutron Diffraction
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1646
_journal_page_last               1648
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'H8 O12 Si8'
_chemical_formula_sum            'H8 O12 Si8'
_chemical_formula_weight         424.74
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   9.0530(10)
_cell_length_b                   9.0530(10)
_cell_length_c                   15.1490(10)
_cell_measurement_temperature    29.0(5)
_cell_volume                     1075.2(2)
_exptl_crystal_density_diffrn    1.968
_refine_ls_R_factor_obs          0.0310
_refine_ls_wR_factor_obs         0.0526
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_cif_authors_sg_Hall '-R 3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '29+-0.5' was changed to
'29.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010158
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
y,y-x,-z
-y,-y+x,+z
x-y,x,-z
-x+y,-x,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si(1) .0000 .0000 .32152(18) .0049(5)
Si(2) .31958(19) .20905(19) .44037(10) .0048(3)
O(1) .19471(14) .11230(15) .35740(8) .0083(3)
O(2) .31997(15) .06903(14) .50720(8) .0080(3)
H(1) .0000 .0000 .2252(3) .0222(8)
H(2) .4934(3) .3218(3) .40885(16) .0218(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si(1) O(1) . 1.6260(10) yes
Si(2) O(1) . 1.623(2) yes
Si(2) O(2) . 1.624(2) yes
Si(2) O(2) 5_556 1.628(2) yes
Si(1) H(1) . 1.459(5) yes
Si(2) H(2) . 1.463(3) yes