quartz.cif

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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/68/1526860.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_1526860
loop_
_publ_author_name
'Tucker, M.G.'
'Dove, M.T.'
'Keen, D.A.'
_publ_section_title
;
 A detailed structural characterization of quartz on heating through the
 alpha - beta transition
;
_journal_name_full               'Mineralogical Magazine (1969-)'
_journal_page_first              489
_journal_page_last               507
_journal_volume                  65
_journal_year                    2001
_chemical_formula_sum            'O2 Si'
_chemical_name_systematic        'Si O2'
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.9019
_cell_length_b                   4.9019
_cell_length_c                   5.3988
_cell_volume                     112.346
_citation_journal_id_ASTM        MNLMBB
_cod_data_source_file            Tucker_MNLMBB_2001_1782.cif
_cod_data_source_block           O2Si1
_cod_original_cell_volume        112.3458
_cod_original_formula_sum        'O2 Si1'
_cod_database_code               1526860
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
y,x,-z
-x,-x+y,-z+1/3
x-y,-y,-z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.413 0.2711 0.2172 1 0.0
Si1 Si+4 0.4673 0 0.3333 1 0.0