###############################################################################
# Chelikowsky, J.R.;Binggeli, N.;Keskar, N.R. (1993)
# Journal of Alloys Compd. 197, 137-144
# First principles methods for structural trends in oxides: application\
#s to crystalline silica
# 
# 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# NOT TO BE PUBLISHED IN ANY FORM.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_73072-ICSD
_database_code_ICSD                73072
_audit_creation_date               1994-06-30
_chemical_name_systematic
'Silicon oxide - beta, HT'
_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 'Journal of Alloys Compd.' 1993 197 137 144 JALCEU
loop_
_publ_author_name
Chelikowsky, J.R.;Binggeli, N.;Keskar, N.R.
_cell_length_a                     5.03
_cell_length_b                     5.03
_cell_length_c                     5.62
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       123.14
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P 62 2 2'
_symmetry_Int_Tables_number        180
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 'x-y,-y,-z'
 3 '-y,x-y,2/3+z'
 4 '-x,-y,z'
 5 'x,x-y,1/3-z'
 6 '-y,-x,2/3-z'
 7 'x-y,x,1/3+z'
 8 '-x+y,-x,1/3+z'
 9 'y,x,2/3-z'
 10 '-x,-x+y,1/3-z'
 11 'y,-x+y,2/3+z'
 12 '-x+y,y,-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+ 3 c 0.5 0.5 0.3333 0. 1.
O1 O2- 6 j 0.211 0.789 0.8333 0. 1.
#End of data_73072-ICSD
