#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/24/4002436.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_4002436
loop_
_publ_author_name
'Wojdel, J.C.'
'Zwijnenburg, M.A.'
'Bromley, S.T.'
_publ_section_title
;
 Magic silica clusters as nanoscale building units for
 super-(tris)tetrahedral materials
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              1464
_journal_page_last               1469
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'O2.25 Si'
_chemical_name_systematic        'Si O2'
_space_group_IT_number           38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   18.36
_cell_length_b                   18.36
_cell_length_c                   5.147
_cell_volume                     1735.000
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Wojdel_CMATEX_2006_823.cif
_cod_data_source_block           O2.25Si1
_cod_original_cell_volume        1735
_cod_original_formula_sum        'O2.25 Si1'
_cod_database_code               4002436
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
-x,y+1/2,z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si4 Si+4 0.577 0.077 0.574 1 0.0
O3 O-2 0.149 0.073 0.263 1 0.0
O5 O-2 0.235 0 0.588 1 0.0
O4 O-2 0.073 0.149 0.885 1 0.0
O14 O-2 0.265 0.5 0.588 1 0.0
O8 O-2 0.579 0 0.407 1 0.0
O2 O-2 0 0.079 0.24 1 0.0
Si3 Si+4 0 0.2 0.847 1 0.0
Si2 Si+4 0.2 0 0.301 1 0.0
O10 O-2 0.649 0.073 0.763 1 0.0
O7 O-2 0.235 0.5 0.088 1 0.0
O1 O-2 0.079 0 0.907 1 0.0
O11 O-2 0.573 0.149 0.385 1 0.0
Si5 Si+4 0.5 0.2 0.347 1 0.0
O12 O-2 0.5 0.265 0.56 1 0.0
Si6 Si+4 0.3 0 0.801 1 0.0
O13 O-2 0.265 0 0.088 1 0.0
Si1 Si+4 0.077 0.077 0.074 1 0.0
O6 O-2 0 0.265 0.06 1 0.0
O9 O-2 0.5 0.079 0.74 1 0.0
