data_73073-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                73073
_audit_creation_date               1994/06/30
_audit_update_record               2000/07/15
_chemical_name_systematic          'Silicon Oxide'
_chemical_formula_structural       'Si O2'
_chemical_formula_sum              'O2 Si1'
_chemical_name_mineral             Stishovite
_publ_section_title
;
First principles methods for structural trends in oxides: 
applications to crystalline silica
;
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
2 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
 1992 46 1 13 PRBMDO
_publ_author_name
;
Chelikowsky, J.R.;Binggeli, N.;Keskar, N.R.
;
_cell_length_a                     4.14
_cell_length_b                     4.14
_cell_length_c                     2.67
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       45.76
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-y+1/2, x+1/2, -z+1/2'
  2	'y+1/2, -x+1/2, -z+1/2'
  3	'y, x, -z'
  4	'-y, -x, -z'
  5	'y+1/2, -x+1/2, z+1/2'
  6	'-y+1/2, x+1/2, z+1/2'
  7	'-y, -x, z'
  8	'y, x, z'
  9	'x+1/2, -y+1/2, -z+1/2'
 10	'-x+1/2, y+1/2, -z+1/2'
 11	'x, y, -z'
 12	'-x, -y, -z'
 13	'-x+1/2, y+1/2, z+1/2'
 14	'x+1/2, -y+1/2, z+1/2'
 15	'-x, -y, z'
 16	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2-	-2
Si4+	4
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_occupancy
_atom_site_attached_hydrogens
Si1 Si4+ 2 a 0 0 0 1. 0 
O1 O2- 4 f 0.305 0.305 0 1. 0 

#End of data_73073-ICSD


