#------------------------------------------------------------------------------
#$Date: 2026-04-23 13:04:55 +0200 (Thu 23 de Apr de 2026) $
#$Revision: 305601 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/06/3000625.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_3000625
loop_
_publ_author_name
'Kanzaki, M.'
'Xue, X.'
_publ_section_title
;
 Structural and spectroscopic characterization of keatite (SiO2)
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.2109/jcersj2.25143
_journal_volume                  134
_journal_year                    2026
_chemical_formula_sum            'O2 Si'
_chemical_name_common            keatite
_chemical_name_mineral           keatite
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            12
_cell_length_a                   7.46237(5)
_cell_length_b                   7.46237(5)
_cell_length_c                   8.59612(6)
_cell_volume                     478.692(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            keatite.cif
_cod_data_source_block           keatite
_cod_depositor_comments
'Releasing structure 3000625 into public domain as published material.'
_cod_original_cell_volume        478.6945
_cod_original_formula_sum        'Si O2'
_cod_database_code               3000625
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -y+1/2,x+1/2,z+1/4
4 y+1/2,-x+1/2,z+3/4
5 -x+1/2,y+1/2,-z+1/4
6 x+1/2,-y+1/2,-z+3/4
7 y,x,-z
8 -y,-x,-z+1/2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
Si1 1.0 0.37981(13) 0.17423(15) 0.24666(16) Uiso 0.0105(3)
Si2 1.0 0.08514(15) 0.08514(15) 0.000000 Uiso 0.0150(5)
O1 1.0 0.3712(3) 0.0539(4) 0.4016(2) Uiso 0.0295(8)
O2 1.0 0.3833(4) 0.3782(4) 0.2942(2) Uiso 0.0263(6)
O3 1.0 0.2056(5) 0.1393(3) 0.1426(3) Uiso 0.0369(9)
