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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010799.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_9010799
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 = 250 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 O12 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                   7.39428
_cell_length_b                   7.39428
_cell_length_c                   15.8573
_cell_formula_units_Z            4
_cell_volume                     867.004
_diffrn_ambient_temperature      250
_exptl_crystal_density_diffrn    3.680
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.5 Sr.5) Cu Si4 O12'
_cod_database_code               9010799
loop_
_symmetry_equiv_pos_as_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 0.07040
Sr 0.25000 0.75000 0.00000 0.50000 0.07040
Cu 0.25000 0.25000 0.09210 1.00000 0.08380
Si 0.51260 0.93380 0.15210 1.00000 0.03890
O1 0.45270 0.98700 0.24580 1.00000 0.11160
O2 0.71860 -0.00020 0.13377 1.00000 0.08930
O3 0.37470 0.02450 0.08834 1.00000 0.09300
_cod_duplicate_entry 9010791
