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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/4/12/40/4124049.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_4124049
loop_
_publ_author_name
'Foster, M.D.'
'Friedrichs, O.D.'
'Bell, R.G.'
'Klinowski, J.'
'Paz, F.A.A.'
_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           125
_symmetry_space_group_name_Hall  'P 4 2 -1ab'
_symmetry_space_group_name_H-M   'P 4/n b m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.96453
_cell_length_b                   11.96453
_cell_length_c                   4.25211
_cell_volume                     608.689
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Foster_JACSAT_2004_510.cif
_cod_data_source_block           O2Si1
_cod_original_cell_volume        608.6895
_cod_original_sg_symbol_Hall     '-P 4a 2b (x-1/4,y-1/4,z)'
_cod_original_formula_sum        'O2 Si1'
_cod_struct_determination_method theoretical
_cod_database_code               4124049
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
y+1/2,-x+1/2,-z
x+1/2,y+1/2,-z
-y+1/2,x+1/2,-z
-x+1/2,y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,z
y+1/2,x+1/2,z
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
Si1 Si+4 0.39071 0.27409 0.27048 1 0.0
O4 O-2 0.62574 0.62574 0 1 0.0
O1 O-2 0.70979 0.70979 0.5 1 0.0
O2 O-2 0.14821 0.35179 0.86302 1 0.0
O3 O-2 0.5 0.27647 0.5 1 0.0
