###############################################################################
# Keskar, N.R.;Chelikowsky, J.R. (1992)
# Physical Review, Serie 3. B - Condensed Matter (18,1978-) 46, 1-13
# Structural properties of nine silica polymorphs
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_44269-ICSD
_database_code_ICSD                44269
_audit_creation_date               2000-07-15
_chemical_name_systematic
'Silicon oxide'
_chemical_formula_structural       
'Si O2'
_chemical_formula_sum              
'O2 Si1'
_publ_section_title                
'O2 Si1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 1992 46 1 13 PRBMDO
loop_
_publ_author_name
Keskar, N.R.;Chelikowsky, J.R.
_cell_length_a                     7.07
_cell_length_b                     7.07
_cell_length_c                     7.07
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       353.39
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_Int_Tables_number        198
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '1/2-x,-y,1/2+z'
 3 '1/2+x,1/2-y,-z'
 4 '-y,1/2+z,1/2-x'
 5 '1/2-y,-z,1/2+x'
 6 '1/2-z,-x,1/2+y'
 7 '1/2+z,1/2-x,-y'
 8 '-z,1/2+x,1/2-y'
 9 'z,x,y'
 10 '1/2+y,1/2-z,-x'
 11 'y,z,x'
 12 '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+     4.
O2-     -2.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si1 Si4+ 4 a 0.298 0.298 0.298 0. 1.
Si2 Si4+ 4 a 0.032 0.032 0.032 0. 1.
O1 O2- 4 a 0.164 0.164 0.164 0. 1.
O2 O2- 12 b 0.634 0.669 0.022 0. 1.
#End of data_44269-ICSD
