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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014805.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_9014805
loop_
_publ_author_name
'Knight, K. S.'
'Henderson, C. M. B.'
_publ_section_title
;
 Structural basis for the anomalous low-temperature thermal expansion
 behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10
 Sample: T = 200 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.1127/0935-1221/2007/0019-1711
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ba0.5 Cu O10 Si4 Sr0.5'
_chemical_name_mineral           Wesselsite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.39447
_cell_length_b                   7.39447
_cell_length_c                   15.8534
_cell_volume                     866.835
_database_code_amcsd             0007212
_exptl_crystal_density_diffrn    3.436
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.5 Sr.5) Cu Si4 O10'
_cod_database_code               9014805
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
-x,-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
Ba 0.25000 0.75000 0.00000 0.50000 0.05760
Sr 0.25000 0.75000 0.00000 0.50000 0.05760
Cu 0.25000 0.25000 0.09190 1.00000 0.07580
Si 0.51250 0.93370 0.15204 1.00000 0.03440
O1 0.45320 0.98630 0.24590 0.50000 0.09700
O2 0.71830 -0.00020 0.13358 1.00000 0.07960
O3 0.37440 0.02420 0.08828 1.00000 0.08540
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007212
_cod_duplicate_entry 9014581