#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/83/9008308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9008308
loop_
_publ_author_name
'Sasaki, S.'
'Chen, H. K.'
'Prewitt, C. T.'
'Nakajima, Y.'
_publ_section_title
;
 Re-examination of "P2_1/a coesite"
 Note: z(O7), z(O8) corrected
 Note: This is not the structure of coesite, it is a model for a twin
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              67
_journal_page_last               77
_journal_volume                  164
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Coesite
_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                 120.33
_cell_angle_gamma                90
_cell_length_a                   7.137
_cell_length_b                   12.370
_cell_length_c                   7.174
_cell_formula_units_Z            16
_cell_volume                     546.668
_database_code_amcsd             0010855
_exptl_crystal_density_diffrn    2.920
_cod_original_formula_sum        'Si.5 O'
_cod_database_code               9008308
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1 0.32560 0.35750 0.39050 0.50000 0.00063
Si2 0.69280 0.35950 0.11000 0.50000 0.01013
Si3 0.78040 0.40370 0.73760 0.50000 0.00557
Si4 0.21240 0.41240 0.75050 0.50000 0.00494
O1 0.23120 0.25010 0.25330 0.50000 0.00114
O2 -0.01480 0.36600 0.75200 0.50000 0.00456
O3 0.23850 0.35350 0.56270 0.50000 -0.00215
O4 0.58760 0.37400 0.52090 0.50000 0.00709
O5 0.79230 0.46210 0.26320 0.50000 -0.00266
O6 0.22380 0.46100 0.22390 0.50000 0.02533
O7 0.43620 0.37340 -0.01230 0.50000 0.01001
O8 0.78180 0.35410 -0.05670 0.50000 0.03192
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010855
