/usr/share/avogadro/crystals/oxides/SiO2-Quartz-alpha.cif is in avogadro-data 1.2.0-3.
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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/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
_cod_database_code 5000035
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