#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000035.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_5000035
_chemical_name_systematic          'Silicon oxide'
_chemical_name_mineral             'Quartz'
_chemical_formula_structural       'Si O2'
_chemical_formula_sum              'O2 Si'
_publ_section_title
;
Crystal structures of quartz and magnesium germanate by profile
analysis of synchrotron-radiation high-resolution powder data.
;
loop_
_publ_author_name
  'Will, G'
  'Bellotto, M'
  'Parrish, W'
  'Hart, M'
_journal_name_full                 'Journal of Applied Crystallography'
_journal_volume                    21
_journal_year                      1988
_journal_page_first                182
_journal_page_last                 191
_cell_length_a                     4.91239(4)
_cell_length_b                     4.91239(4)
_cell_length_c                     5.40385(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       112.9
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P 32 2 1'
_symmetry_Int_Tables_number        154
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,2/3+z'
  'y-x,-x,1/3+z'
  'y,x,-z'
  'x-y,-y,1/3-z'
  '-x,y-x,2/3-z'
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+   3 a 0.4701(4) 0. 0.6667 1.  0 d
  O1    O2-    6 c 0.4139(7) 0.2674(7) 0.7856(6) 1.  0 d
_refine_ls_R_factor_all            0.022