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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015737.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_9015737
loop_
_publ_author_name
'Knight, K. S.'
'Henderson, C. M. B.'
'Clark, S. M.'
_publ_section_title
;
 Structural variations in the wesselsite-effenbergerite (Sr1-xBaxCuSi4O10)
 solid solution
 Sample: x = .492
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              411
_journal_page_last               423
_journal_paper_doi               10.1127/0935-1221/2010/0022-2025
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba0.492 Cu O10 Si4 Sr0.508'
_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                   7.38813
_cell_length_b                   7.38813
_cell_length_c                   15.8516
_cell_formula_units_Z            4
_cell_volume                     865.251
_database_code_amcsd             0018772
_exptl_crystal_density_diffrn    3.439
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.492 Sr.508) Cu Si4 O10'
_cod_database_code               9015737
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 0.49200 0.08500
Sr 0.25000 0.75000 0.00000 0.50800 0.08500
Cu 0.25000 0.25000 0.09230 1.00000 0.09100
Si 0.51260 0.93420 0.15220 1.00000 0.04400
O1 0.45220 0.98750 0.24560 0.50000 0.11300
O2 0.71870 0.00030 0.13410 1.00000 0.09400
O3 0.37530 0.02420 0.08850 1.00000 0.10200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018772
