#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/24/4002433.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_4002433
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 Si'
_chemical_name_systematic        'Si O2'
_space_group_IT_number           44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   17.813
_cell_length_b                   17.675
_cell_length_c                   17.834
_cell_volume                     5614.942
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Wojdel_CMATEX_2006_820.cif
_cod_data_source_block           O2Si1
_cod_original_cell_volume        5614.941
_cod_original_formula_sum        'O2 Si1'
_cod_database_code               4002433
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-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
O2 O-2 0.58 0 0.332 1 0.0
O7 O-2 0.422 0.345 0.184 1 0.0
O1 O-2 0.573 0.149 0.323 1 0.0
Si1 Si+4 0.577 0.077 0.38 1 0.0
Si5 Si+4 0.802 0 0.54 1 0.0
O3 O-2 0.648 0.073 0.437 1 0.0
O9 O-2 0.5 0.414 0.079 1 0.0
Si4 Si+4 0.5 0.301 0.215 1 0.0
O4 O-2 0.5 0.08 0.428 1 0.0
O11 O-2 0.285 0 0.559 1 0.0
Si3 Si+4 0.693 0 0.467 1 0.0
O6 O-2 0.785 0 0.448 1 0.0
O12 O-2 0 0.708 0.699 1 0.0
Si6 Si+4 0.418 0.417 0.127 1 0.0
O10 O-2 0.415 0.5 0.175 1 0.0
O5 O-2 0.5 0.286 0.308 1 0.0
O8 O-2 0.846 0.073 0.57 1 0.0
Si2 Si+4 0.5 0.193 0.292 1 0.0
