#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1010921.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_1010921
_chemical_name_systematic          'Silicon oxide'
_chemical_name_mineral             'Cristobalite high'
_chemical_formula_structural       'Si O2'
_chemical_formula_sum              'O2 Si'
_publ_section_title
;
The Cristobalite Structures. I. High-Cristobalite
;
loop_
_publ_author_name                  'Barth, T F W'
_journal_name_full
;
American Journal of Science, Serie 5(1,1921-1938)
;
_journal_coden_ASTM                AJSC5L
_journal_volume                    23
_journal_year                      1932
_journal_page_first                350
_journal_page_last                 356
_cell_length_a                     7.16
_cell_length_b                     7.16
_cell_length_c                     7.16
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       367.1
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_Int_Tables_number        198
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-z,-x'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '-y,1/2+z,1/2-x'
  '-z,1/2+x,1/2-y'
  '1/2-x,-y,1/2+z'
  '1/2-y,-z,1/2+x'
  '1/2-z,-x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Si4+   4.000
  O2-   -2.000
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
_atom_site_calc_flag
  Si1   Si4+   4 a 0.255(8) 0.255(8) 0.255(8) 1.  0 d
  Si2   Si4+   4 a -0.008(8) -0.008(8) -0.008(8) 1.  0 d
  O1    O2-    4 a 0.125(15) 0.125(15) 0.125(15) 1.  0 d
  O2    O2-   12 b 0.660(15) 0.660(15) 0.062(15) 1.  0 d
_cod_database_code 1010921