#------------------------------------------------------------------------------
#$Date: 2015-09-17 03:06:07 +0200 (jue 17 de sep de 2015) $
#$Revision: 156558 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/12/1531202.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_1531202
loop_
_publ_author_name
'Bolotina, N.B.'
'Bendeliani, N.A.'
'Lityagina, L.M.'
'Dyuzheva, T.I.'
_publ_section_title
;
 Structure investigations of single crystals of stishovite
;
_journal_name_full               'Poverkhnostnye Fizika, Khimiya, Mekhanika'
_journal_page_first              20
_journal_page_last               24
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_sum            'O2 Si1.016'
_chemical_name_systematic        'Si1.016 O2'
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.31
_cell_length_b                   8.31
_cell_length_c                   5.205
_cell_volume                     311.282
_citation_journal_id_ASTM        PFKMDJ
_cod_data_source_file            Bolotina_PFKMDJ_2002_1990.cif
_cod_data_source_block           O2Si1.016
_cod_original_cell_volume        311.2816
_cod_database_code               1531202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
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 0.54 0.02 -0.02 0.4 0.0
Si2 Si+3 0.6667 0.3333 -0.085 0.499 0.0
O2 O-2 0.33 0.29 0.27 0.83 0.0
O8 O-2 0 0 0.638 0.7 0.0
O7 O-2 0.795 0.155 0.853 0.45 0.0
O4 O-2 0.438 0.31 0.427 0.25 0.0
Si4 Si+3 0.3333 0.6667 0.458 0.677 0.0
O3 O-2 0.51 0.664 0.306 0.71 0.0
Si3 Si+3 0.5739 -0.0923 -0.039 0.564 0.0
Si1 Si+3 0 0 0 0.707 0.0
O6 O-2 0.626 0.111 0.74 0.49 0.0
Si5 Si+3 0.3338 0.0892 0.455 0.841 0.0
O5 O-2 0.588 0.779 0.667 0.59 0.0
