#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/24/4002438.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_4002438
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           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   13.68
_cell_length_b                   13.68
_cell_length_c                   10.49
_cell_volume                     1963.124
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Wojdel_CMATEX_2006_825.cif
_cod_data_source_block           O2Si1
_cod_original_formula_sum        'O2 Si1'
_cod_database_code               4002438
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+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
O3 O-2 0.428 0.211 0.341 1 0.0
O2 O-2 0.25 0.25 0.25 1 0.0
Si2 Si+4 0.646 0 0.25 1 0.0
O4 O-2 0.289 0.072 0.341 1 0.0
O1 O-2 0.276 0.223 0.5 1 0.0
Si1 Si+4 0.69 0.81 0.357 1 0.0
O5 O-2 0.425 0.075 0.168 1 0.0
