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#$Date: 2015-09-28 10:35:34 +0100 (Mon, 28 Sep 2015) $
#$Revision: 158441 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/25/1532513.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_1532513
loop_
_publ_author_name
'Kroll, P.'
'Milko, M.'
_publ_section_title
;
 Theoretical investigation of the solid state reaction of silicon nitride
 and silicon dioxide forming silicon oxynitride (Si2 N2 O) under pressure
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1737
_journal_page_last               1750
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'O2 Si'
_chemical_name_systematic        'Si O2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.17
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.0928
_cell_length_b                   12.3502
_cell_length_c                   7.1662
_cell_volume                     542.706
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kroll_ZAACAB_2003_1066.cif
_cod_data_source_block           O2Si1
_cod_original_cell_volume        542.7062
_cod_chemical_formula_sum_orig   'O2 Si1'
_cod_database_code               1532513
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
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 0 0 1 0.0
O4 O-2 0.3086 0.1036 0.328 1 0.0
O5 O-2 0.0202 0.2119 0.4784 1 0.0
Si2 Si+4 0.5047 0.1578 0.54 1 0.0
O3 O-2 0.2676 0.124 0.9424 1 0.0
O2 O-2 0.5 0.1158 0.75 1 0.0
Si1 Si+4 0.1389 0.1087 0.0726 1 0.0