#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009761.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_9009761
loop_
_publ_author_name
'Chakoumakos, B. C.'
'Fernandez-Baca J A'
'Boatner, L. A.'
_publ_section_title
;
 Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba)
 by Rietveld analysis of neutron powder diffraction data
 Note: gillespite structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              105
_journal_page_last               113
_journal_paper_doi               10.1006/jssc.1993.1083
_journal_volume                  103
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba Cu O10 Si4'
_chemical_name_mineral           Effenbergerite
_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                   7.4409
_cell_length_b                   7.4409
_cell_length_c                   16.1367
_cell_formula_units_Z            4
_cell_volume                     893.441
_database_code_amcsd             0013767
_exptl_crystal_density_diffrn    3.518
_cod_original_cell_volume        893.440
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'Ba Cu Si4 O10'
_cod_database_code               9009761
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.01000 0.01000 0.00500 0.00000 0.00000 0.00000
Cu 0.00500 0.00500 0.01000 0.00000 0.00000 0.00000
Si 0.00600 0.00800 0.00800 0.00000 0.00200 0.00100
O1 0.03600 0.03600 0.01000 -0.00700 0.01300 -0.01300
O3 0.01200 0.00500 0.02600 0.00590 -0.01200 -0.00300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.25000 0.75000 0.00000 0.00800
Cu 0.25000 0.25000 0.09460 0.00700
Si 0.51860 0.93890 0.15490 0.00700
O1 0.47420 0.97420 0.25000 0.02700
O2 0.72420 0.99880 0.13670 0.01200
O3 0.38720 0.03160 0.09020 0.01400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013767
