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#$Date: 2018-02-01 17:29:37 +0200 (Thu, 01 Feb 2018) $
#$Revision: 206032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/40/4124074.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_4124074
loop_
_publ_author_name
'Foster, M.D.'
'Friedrichs, O.D.'
'Bell, R.G.'
'Paz, F.A.A.'
'Klinowski, J.'
_publ_section_title
;
 Chemical evaluation of hypothetical uninodal zeolites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9769
_journal_page_last               9775
_journal_paper_doi               10.1021/ja037334j
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'O2 Si'
_chemical_name_systematic        'Si O2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.54807
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.72429
_cell_length_b                   7.65516
_cell_length_c                   8.74113
_cell_volume                     583.757
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Foster_JACSAT_2004_550.cif
_cod_data_source_block           O2Si1
_cod_original_formula_sum        'O2 Si1'
_cod_struct_determination_method theoretical
_cod_database_code               4124074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
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 0.10454 0.63449 0.59404 1 0.0
O1 O-2 0.72309 0.77109 0.21571 1 0.0
O5 O-2 0.24693 0.69314 0.49397 1 0.0
Si1 Si+4 0.16534 0.37487 0.85226 1 0.0
O7 O-2 0.49862 0.82949 0.40822 1 0.0
O6 O-2 0.99178 0.30463 0.86133 1 0.0
Si3 Si+4 0.5953 0.14902 0.087 1 0.0
O3 O-2 0 0.5 0.5 1 0.0
O2 O-2 0.5 0 0 1 0.0
O8 O-2 0.62942 0.08795 0.26164 1 0.0
Si2 Si+4 0.65889 0.90255 0.34342 1 0.0
O4 O-2 0.78207 0.92526 0.47778 1 0.0
O9 O-2 0.16834 0.54675 0.74881 1 0.0
